5-(1-benzothiophen-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 529507
• 分子式: C29H31NO4S2
• 平均质量: 521.69074
• 单一同位素质量: 521.16945048
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cc(cc2)OCC)Cc1sc2c(c1)cccc2
• Canonical SMILES: CCOc1ccc2c(c1)SC(CCN2Cc1cc2c(s1)cccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H31NO4S2/c1-5-34-21-10-11-23-28(17-21)36-27(20-15-24(31-2)29(33-4)25(16-20)32-3)12-13-30(23)18-22-14-19-8-6-7-9-26(19)35-22/h6-11,14-17,27H,5,12-13,18H2,1-4H3
• InChIKey: MSHDTALIMFNUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzothiophen-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(1-benzothiophen-2-ylmethyl)-8-ethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(1-benzothien-2-ylmethyl)-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): 6.6330113
• LogD (pH = 7.4): 6.6336775
• Log P: 6.633686
• 摩尔折射率: 148.8613 cm^3
• 极化性: 58.420315 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: 7.26
• LOG S: -8.11
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3