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

• ChemBase编号: 650270
• 分子式: C23H22N2O3S
• 平均质量: 406.49738
• 单一同位素质量: 406.13511357
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1ccccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22N2O3S/c1-26-18-6-7-19-23(13-18)29-22(16-5-8-20-21(12-16)28-15-27-20)9-11-25(19)14-17-4-2-3-10-24-17/h2-8,10,12-13,22H,9,11,14-15H2,1H3
• InChIKey: DFUSBXOVVDMIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-8-methoxy-5-(2-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): 4.210624
• LogD (pH = 7.4): 4.228231
• Log P: 4.228461
• 摩尔折射率: 114.6867 cm^3
• 极化性: 44.414906 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: 4.47
• LOG S: -5.04
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3