N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 791314
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)Cn1ccnc1c1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-19-10-8-15(12-19)20(2)16(22)13-21-11-9-18-17(21)14-6-4-3-5-7-14/h3-7,9,11,15H,8,10,12-13H2,1-2H3
• InChIKey: UYRABQKNODGETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0850468
• LogD (pH = 7.4): 0.23076576
• Log P: 1.1884613
• 摩尔折射率: 97.297 cm^3
• 极化性: 34.15136 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4