N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 506274
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)Cc2cc(ccc2)C)cccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H21N3O/c1-15-6-5-7-17(12-15)13-20(24)22-14-18-8-3-4-9-19(18)23-11-10-21-16(23)2/h3-12H,13-14H2,1-2H3,(H,22,24)
• InChIKey: OLDFCRQYZNCPQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2002401
• LogD (pH = 7.4): 3.0182543
• Log P: 3.1518512
• 摩尔折射率: 106.1274 cm^3
• 极化性: 37.295223 Å^3
• 极化表面积: 46.92 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: 3.22
• LOG S: -4.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5