2-(2,4-dimethoxyphenyl)-8-methoxy-5-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 523798
• 分子式: C26H27NO4S2
• 平均质量: 481.62688
• 单一同位素质量: 481.13815035
• SMILES: N1(C(=O)CC(Sc2c1ccc(c2)OC)c1c(cc(cc1)OC)OC)Cc1ccc(SC)cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CC(=O)N2Cc1ccc(cc1)SC)c1ccc(cc1OC)OC
• InChI: InChI=1S/C26H27NO4S2/c1-29-18-7-11-21(23(13-18)31-3)24-15-26(28)27(16-17-5-9-20(32-4)10-6-17)22-12-8-19(30-2)14-25(22)33-24/h5-14,24H,15-16H2,1-4H3
• InChIKey: KZBWOGLDJAEXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-{[4-(methylsulfanyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-{[4-(methylsulfanyl)phenyl]methyl}-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 2-(2,4-dimethoxyphenyl)-8-methoxy-5-[4-(methylthio)benzyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.378191
• 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: 52.828144 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: 5.59
• LOG S: -5.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3