N,3-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylbutanamide

• ChemBase编号: 692985
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)C(c1ccccc1)C(C)C
• Canonical SMILES: CC(C(C(=O)N(Cc1[nH]cc(n1)C)C)c1ccccc1)C
• InChI: InChI=1S/C17H23N3O/c1-12(2)16(14-8-6-5-7-9-14)17(21)20(4)11-15-18-10-13(3)19-15/h5-10,12,16H,11H2,1-4H3,(H,18,19)
• InChIKey: VBDPZNYIIWODCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylbutanamide
• IUPAC传统名: N,3-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylbutanamide
• 别名: N,3-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.999555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7080371
• LogD (pH = 7.4): 2.3173018
• Log P: 2.3365173
• 摩尔折射率: 84.1912 cm^3
• 极化性: 32.600414 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5