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

• ChemBase编号: 652785
• 分子式: C22H19ClN2O2S
• 平均质量: 410.91646
• 单一同位素质量: 410.08557654
• SMILES: N1(c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cccc2)Cc1cnccc1
• Canonical SMILES: Clc1cc2OCOc2cc1C1CCN(c2c(S1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C22H19ClN2O2S/c23-17-11-20-19(26-14-27-20)10-16(17)21-7-9-25(13-15-4-3-8-24-12-15)18-5-1-2-6-22(18)28-21/h1-6,8,10-12,21H,7,9,13-14H2
• InChIKey: UPLPRNQCQDDTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-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)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-5-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.836148
• LogD (pH = 7.4): 4.907691
• Log P: 4.9087048
• 摩尔折射率: 113.5505 cm^3
• 极化性: 43.762177 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.44
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3