2-(dimethylamino)-2-(3-methylphenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 758762
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)CCC)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCCn1ccnc1CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-10-22-11-9-19-16(22)13-20-18(23)17(21(3)4)15-8-6-7-14(2)12-15/h6-9,11-12,17H,5,10,13H2,1-4H3,(H,20,23)
• InChIKey: FHBFYHBZCPFWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(1-propylimidazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.330049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07553143
• LogD (pH = 7.4): 2.0187674
• Log P: 2.316913
• 摩尔折射率: 93.2544 cm^3
• 极化性: 35.883835 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7