5-{[4-(methylsulfanyl)phenyl]methyl}-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 480725
• 分子式: C26H27NO4S2
• 平均质量: 481.62688
• 单一同位素质量: 481.13815035
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1cc(c(c(c1)OC)OC)OC)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C(=O)CC(Sc2c1cccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H27NO4S2/c1-29-21-13-18(14-22(30-2)26(21)31-3)24-15-25(28)27(20-7-5-6-8-23(20)33-24)16-17-9-11-19(32-4)12-10-17/h5-14,24H,15-16H2,1-4H3
• InChIKey: BELFMMYHAMGSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(methylsulfanyl)phenyl]methyl}-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 5-{[4-(methylsulfanyl)phenyl]methyl}-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 5-[4-(methylthio)benzyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.454042
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.097942
• LogD (pH = 7.4): 5.097942
• Log P: 5.097942
• 摩尔折射率: 136.0784 cm^3
• 极化性: 52.831028 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.23
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3