N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 412136
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(c(nc([nH]1)CNC(=O)C1NC(=O)OC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C20H19N5O3/c1-12-5-7-13(8-6-12)17-18(14-4-2-3-9-21-14)25-16(24-17)10-22-19(26)15-11-28-20(27)23-15/h2-9,15H,10-11H2,1H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: BCTDZEUWRBQVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.00308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6811963
• LogD (pH = 7.4): 1.708443
• Log P: 1.708898
• 摩尔折射率: 100.7506 cm^3
• 极化性: 41.4908 Å^3
• 极化表面积: 109.0 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: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 5