2-(2H-1,3-benzodioxol-5-yl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 484735
• 分子式: C25H22N4O2S
• 平均质量: 442.53278
• 单一同位素质量: 442.14634696
• SMILES: n1(c(CN2c3c(SC(c4cc5c(OCO5)cc4)CC2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)n1cccc1CN1CCC(Sc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N4O2S/c1-2-7-24-20(6-1)28(16-19-5-3-13-29(19)25-26-11-4-12-27-25)14-10-23(32-24)18-8-9-21-22(15-18)31-17-30-21/h1-9,11-13,15,23H,10,14,16-17H2
• InChIKey: VQKIXYMWRIRNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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): 5.1589518
• LogD (pH = 7.4): 5.159126
• Log P: 5.1591277
• 摩尔折射率: 137.1428 cm^3
• 极化性: 48.325066 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.93
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4