2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 506264
• 分子式: C23H21ClN2O3S
• 平均质量: 440.94244
• 单一同位素质量: 440.09614122
• SMILES: N1(c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cc(cc2)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cccnc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H21ClN2O3S/c1-27-16-4-5-19-23(9-16)30-22(6-8-26(19)13-15-3-2-7-25-12-15)17-10-20-21(11-18(17)24)29-14-28-20/h2-5,7,9-12,22H,6,8,13-14H2,1H3
• InChIKey: MBAWEEDPUGLKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(3-pyridinylmethyl)-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): 4.677763
• LogD (pH = 7.4): 4.75001
• Log P: 4.7510333
• 摩尔折射率: 120.0137 cm^3
• 极化性: 46.286922 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.05
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3