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

• ChemBase编号: 352375
• 分子式: C26H24N2O3S
• 平均质量: 444.54536
• 单一同位素质量: 444.15076364
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc2c([nH]1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O3S/c1-29-20-7-8-22-26(14-20)32-25(18-6-9-23-24(13-18)31-16-30-23)10-11-28(22)15-19-12-17-4-2-3-5-21(17)27-19/h2-9,12-14,25,27H,10-11,15-16H2,1H3
• InChIKey: ULIJPRAWRVCYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-(1H-indol-2-ylmethyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 15.651809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3825746
• LogD (pH = 7.4): 5.383414
• Log P: 5.3834243
• 摩尔折射率: 128.3298 cm^3
• 极化性: 50.53751 Å^3
• 极化表面积: 46.72 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: 3
• 质子供体: 1
• Log P: 5.96
• LOG S: -6.67
• 极化表面积: 46.72 Å^2
• 可自由旋转的化学键: 3