5-propyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 429337
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: S1c2c(N(CCC1c1cc(c(c(c1)OC)OC)OC)CCC)cccc2
• Canonical SMILES: CCCN1CCC(Sc2c1cccc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H27NO3S/c1-5-11-22-12-10-19(26-20-9-7-6-8-16(20)22)15-13-17(23-2)21(25-4)18(14-15)24-3/h6-9,13-14,19H,5,10-12H2,1-4H3
• InChIKey: JSTLYJCIXYLDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-propyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-propyl-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5442634
• LogD (pH = 7.4): 4.580461
• Log P: 4.5809426
• 摩尔折射率: 109.1853 cm^3
• 极化性: 41.982162 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.46
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 1