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

• ChemBase编号: 378319
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CC1)Cc1nccn1C)c1cccc(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-6-5-7-15(12-14)18(21(2)3)19(24)23(16-8-9-16)13-17-20-10-11-22(17)4/h5-7,10-12,16,18H,8-9,13H2,1-4H3
• InChIKey: ZMFGRLWMJUEDQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31312594
• LogD (pH = 7.4): 1.8099371
• Log P: 2.1268232
• 摩尔折射率: 96.0897 cm^3
• 极化性: 36.99577 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6