N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 431922
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(n3cncc3)cccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C21H21N5O2/c1-15-6-7-16(12-19(15)26-11-9-23-21(26)28)20(27)24-13-17-4-2-3-5-18(17)25-10-8-22-14-25/h2-8,10,12,14H,9,11,13H2,1H3,(H,23,28)(H,24,27)
• InChIKey: ALMFQUOCPUUERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.796741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3941873
• LogD (pH = 7.4): 1.8366299
• Log P: 1.8690032
• 摩尔折射率: 117.2186 cm^3
• 极化性: 40.568375 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5