1-methyl-N-(pentan-3-yl)-N-(2-phenylethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 628840
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(C(=O)N(CCc2ccccc2)C(CC)CC)n(cnc1)C
• Canonical SMILES: CCC(N(C(=O)c1cncn1C)CCc1ccccc1)CC
• InChI: InChI=1S/C18H25N3O/c1-4-16(5-2)21(12-11-15-9-7-6-8-10-15)18(22)17-13-19-14-20(17)3/h6-10,13-14,16H,4-5,11-12H2,1-3H3
• InChIKey: KBAIZIZNJTWCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pentan-3-yl)-N-(2-phenylethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-(pentan-3-yl)-N-(2-phenylethyl)imidazole-4-carboxamide
• 别名: N-(1-ethylpropyl)-1-methyl-N-(2-phenylethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0177145
• LogD (pH = 7.4): 3.1262572
• Log P: 3.1280074
• 摩尔折射率: 90.2418 cm^3
• 极化性: 34.229385 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.78
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7