N'-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-N'-phenylethanediamide

• ChemBase编号: 644834
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(N(c1ccccc1)C)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(N(c1ccccc1)C)C(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H20N4O2/c1-15-21-12-13-24(15)18-10-8-16(9-11-18)14-22-19(25)20(26)23(2)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,22,25)
• InChIKey: GBDOCLRLZYOFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-N'-phenylethanediamide
• IUPAC传统名: N'-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-N'-phenylethanediamide
• 别名: N-methyl-N'-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-N-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 12.305367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.109865
• LogD (pH = 7.4): 1.9278281
• Log P: 2.0620522
• 摩尔折射率: 109.5524 cm^3
• 极化性: 38.538406 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5