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

• ChemBase编号: 824250
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(O)(CO)CCC2)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3
• InChIKey: WFRWALQUTLGZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-(2-methyl-2H-tetrazol-5-yl)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): 0.3671552
• LogD (pH = 7.4): 0.36715516
• Log P: 0.36715534
• 摩尔折射率: 112.0588 cm^3
• 极化性: 33.70344 Å^3
• 极化表面积: 104.37 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: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.15
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3