4-(hydroxymethyl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}azepan-4-ol

• ChemBase编号: 609636
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCC(O)(CO)CCC2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C17H23N5O3/c1-13-18-19-20-22(13)11-14-3-5-15(6-4-14)16(24)21-9-2-7-17(25,12-23)8-10-21/h3-6,23,25H,2,7-12H2,1H3
• InChIKey: VADKRQIDIVUNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4326698
• LogD (pH = 7.4): -0.43266922
• Log P: -0.43266904
• 摩尔折射率: 106.0105 cm^3
• 极化性: 34.80851 Å^3
• 极化表面积: 104.37 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: 2
• Log P: -1.83
• LOG S: -1.47
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4