5-[(2-chloro-6-fluorophenyl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 490308
• 分子式: C27H29ClFNO4S
• 平均质量: 518.0398632
• 单一同位素质量: 517.14898531
• SMILES: N1(Cc2c(F)cccc2Cl)c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1c(F)cccc1Cl)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H29ClFNO4S/c1-5-34-18-9-10-22-26(15-18)35-25(17-13-23(31-2)27(33-4)24(14-17)32-3)11-12-30(22)16-19-20(28)7-6-8-21(19)29/h6-10,13-15,25H,5,11-12,16H2,1-4H3
• InChIKey: BMUOHYSIXQSRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-6-fluorophenyl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2-chloro-6-fluorophenyl)methyl]-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2-chloro-6-fluorobenzyl)-8-ethoxy-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): 6.3719263
• LogD (pH = 7.4): 6.371968
• Log P: 6.3719683
• 摩尔折射率: 140.7583 cm^3
• 极化性: 53.793823 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 7.08
• LOG S: -8.85
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3