N-[(4-hydroxyazepan-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 739819
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC2(CCNCCC2)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H21N5O2/c22-15(18-10-16(23)6-1-8-17-9-7-16)13-2-4-14(5-3-13)21-11-19-20-12-21/h2-5,11-12,17,23H,1,6-10H2,(H,18,22)
• InChIKey: BJTQCDGCYAALKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.32168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9620178
• LogD (pH = 7.4): -3.1129193
• Log P: -0.7549374
• 摩尔折射率: 99.1806 cm^3
• 极化性: 33.679844 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.48
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4