N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 400013
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: C(=O)(c1c2c(ccc1)cccc2)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C17H17N3O/c1-12-10-18-16(19-12)11-20(2)17(21)15-9-5-7-13-6-3-4-8-14(13)15/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: JKEFTIDUOHGSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]naphthalene-1-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4429482
• LogD (pH = 7.4): 2.05205
• Log P: 2.0712547
• 摩尔折射率: 82.8659 cm^3
• 极化性: 32.54782 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.67
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3