4-[(dimethylamino)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol

• ChemBase编号: 509763
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCC(CN(C)C)(O)CCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)12-17(25)8-3-10-22(11-9-17)16(24)14-4-6-15(7-5-14)23-13-18-19-20-23/h4-7,13,25H,3,8-12H2,1-2H3
• InChIKey: ZPZOTNTXAUXILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(1H-tetrazol-1-yl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1890802
• LogD (pH = 7.4): -1.6803244
• Log P: 0.08649808
• 摩尔折射率: 98.1423 cm^3
• 极化性: 36.496166 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.24
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4