8-ethoxy-5-{[3-(trifluoromethyl)phenyl]methyl}-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 511220
• 分子式: C28H30F3NO4S
• 平均质量: 533.6023096
• 单一同位素质量: 533.18476411
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1cccc(c1)C(F)(F)F)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H30F3NO4S/c1-5-36-21-9-10-22-26(16-21)37-25(19-14-23(33-2)27(35-4)24(15-19)34-3)11-12-32(22)17-18-7-6-8-20(13-18)28(29,30)31/h6-10,13-16,25H,5,11-12,17H2,1-4H3
• InChIKey: WLKCTFCOAJWUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethoxy-5-{[3-(trifluoromethyl)phenyl]methyl}-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 8-ethoxy-5-{[3-(trifluoromethyl)phenyl]methyl}-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 8-ethoxy-5-[3-(trifluoromethyl)benzyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.500351
• LogD (pH = 7.4): 6.503036
• Log P: 6.5030704
• 摩尔折射率: 141.7108 cm^3
• 极化性: 53.226383 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 7.11
• LOG S: -9.43
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3