N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 490775
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)C1N(C)CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C14H24N4O/c1-11-9-15-13(16-11)10-18(3)14(19)12-7-5-4-6-8-17(12)2/h9,12H,4-8,10H2,1-3H3,(H,15,16)
• InChIKey: JGXYGGPWGDEONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]azepane-2-carboxamide
• 别名: N,1-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.99954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4715242
• LogD (pH = 7.4): -0.23974682
• Log P: 0.6259931
• 摩尔折射率: 75.6625 cm^3
• 极化性: 29.327843 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3