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

• ChemBase编号: 544516
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCC1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C19H26N4O/c1-15-5-4-6-16(11-15)17(22(2)3)18(24)21-12-19(7-8-19)13-23-10-9-20-14-23/h4-6,9-11,14,17H,7-8,12-13H2,1-3H3,(H,21,24)
• InChIKey: RKUDEZOCMFQICO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.379392
• LogD (pH = 7.4): 1.659881
• Log P: 2.009573
• 摩尔折射率: 95.9537 cm^3
• 极化性: 37.078873 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: 2.39
• LOG S: -3.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7