HIT ID: HIT212670375
Cas No: 123388-25-0
分子式: C33H36N2O10S
分子量: 652.72
常用名: Semotiadil recemate fumarate
氢键受体数 (HBA): 7
氢键供体数 (HBD): 0
LogP: 4.060209
IUPAC: (2E)-but-2-enedioic acid; 2-[2-(3-{[2-(2H-1,3-benzodioxol-5-yloxy)ethyl](methyl)amino}propoxy)-5-methoxyphenyl]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
IUPAC: (2E)-but-2-enedioic acid; 2-[2-(3-{[2-(2H-1,3-benzodioxol-5-yloxy)ethyl](methyl)amino}propoxy)-5-methoxyphenyl]-4-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
SMILES: OC(=O)\C=C\C(O)=O.COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)C1Sc2ccccc2N(C)C1=O
SMILES: OC(=O)\C=C\C(O)=O.COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)C1Sc2ccccc2N(C)C1=O
InChI key: DIEJEELGDWGUCV-WLHGVMLRSA-N
