2-(2H-1,3-benzodioxol-5-yl)-5-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 632692
• 分子式: C26H27NO5S
• 平均质量: 465.56128
• 单一同位素质量: 465.16099397
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cc(OC)ccc1OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27NO5S/c1-28-19-6-9-22(30-3)18(12-19)15-27-11-10-25(17-4-8-23-24(13-17)32-16-31-23)33-26-14-20(29-2)5-7-21(26)27/h4-9,12-14,25H,10-11,15-16H2,1-3H3
• InChIKey: VJCLHWIKVTYYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-(2,5-dimethoxybenzyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.04852
• LogD (pH = 7.4): 5.049309
• Log P: 5.049319
• 摩尔折射率: 130.2922 cm^3
• 极化性: 50.348484 Å^3
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.37
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 3