2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 543288
• 分子式: C22H22ClN3O3S
• 平均质量: 443.94638
• 单一同位素质量: 443.10704026
• SMILES: N1(c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cc(cc2)OC)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1[nH]cnc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H22ClN3O3S/c1-13-17(25-11-24-13)10-26-6-5-21(30-22-7-14(27-2)3-4-18(22)26)15-8-19-20(9-16(15)23)29-12-28-19/h3-4,7-9,11,21H,5-6,10,12H2,1-2H3,(H,24,25)
• InChIKey: SOOZCPZAOAZZKV-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-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-8-methoxy-5-[(5-methyl-3H-imidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 14.047312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1441476
• LogD (pH = 7.4): 3.8571246
• Log P: 3.901607
• 摩尔折射率: 119.5944 cm^3
• 极化性: 45.783176 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: 4.79
• LOG S: -5.45
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3