2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 580840
• 分子式: C21H20ClN3O3S
• 平均质量: 429.9198
• 单一同位素质量: 429.0913902
• SMILES: N1(c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cc(cc2)OC)Cc1n[nH]cc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1n[nH]cc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H20ClN3O3S/c1-26-14-2-3-17-21(8-14)29-20(5-7-25(17)11-13-4-6-23-24-13)15-9-18-19(10-16(15)22)28-12-27-18/h2-4,6,8-10,20H,5,7,11-12H2,1H3,(H,23,24)
• InChIKey: WROMWSCALBXHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 14.186453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.354278
• LogD (pH = 7.4): 4.3543606
• Log P: 4.3543615
• 摩尔折射率: 115.3358 cm^3
• 极化性: 44.015213 Å^3
• 极化表面积: 59.61 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: 1
• Log P: 4.85
• LOG S: -5.23
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3