2-(1H-imidazol-4-yl)-N-methyl-N-(4-methyl-1-phenylpentyl)acetamide

• ChemBase编号: 857807
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: C(=O)(N(C(CCC(C)C)c1ccccc1)C)Cc1nc[nH]c1
• Canonical SMILES: CC(CCC(N(C(=O)Cc1c[nH]cn1)C)c1ccccc1)C
• InChI: InChI=1S/C18H25N3O/c1-14(2)9-10-17(15-7-5-4-6-8-15)21(3)18(22)11-16-12-19-13-20-16/h4-8,12-14,17H,9-11H2,1-3H3,(H,19,20)
• InChIKey: WAJVMMQWOOFDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-N-methyl-N-(4-methyl-1-phenylpentyl)acetamide
• IUPAC传统名: 2-(1H-imidazol-4-yl)-N-methyl-N-(4-methyl-1-phenylpentyl)acetamide
• 别名: 2-(1H-imidazol-4-yl)-N-methyl-N-(4-methyl-1-phenylpentyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6417
• LogD (pH = 7.4): 3.3217218
• Log P: 3.358511
• 摩尔折射率: 88.87 cm^3
• 极化性: 34.52058 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.78
• LOG S: -3.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7