1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}azepane-2-carboxamide

• ChemBase编号: 830233
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2N(C)CCCCC2)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H26N4O/c1-15-20-11-13-23(15)17-9-6-5-8-16(17)14-21-19(24)18-10-4-3-7-12-22(18)2/h5-6,8-9,11,13,18H,3-4,7,10,12,14H2,1-2H3,(H,21,24)
• InChIKey: NVSLQXKEALXSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5030338
• LogD (pH = 7.4): 1.0787512
• Log P: 2.2024796
• 摩尔折射率: 106.2816 cm^3
• 极化性: 37.766785 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4