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

• ChemBase编号: 660132
• 分子式: C20H16ClN5O2
• 平均质量: 393.82634
• 单一同位素质量: 393.09925246
• SMILES: c1(c(C(=O)NCc2c(n3cncc3)nccc2)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H16ClN5O2/c1-13-17(18(25-28-13)15-6-2-3-7-16(15)21)20(27)24-11-14-5-4-8-23-19(14)26-10-9-22-12-26/h2-10,12H,11H2,1H3,(H,24,27)
• InChIKey: IXMYKOQINKOYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.749988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6621923
• LogD (pH = 7.4): 3.0893414
• Log P: 3.1132119
• 摩尔折射率: 116.9114 cm^3
• 极化性: 40.708138 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.53
• LOG S: -3.38
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5