3-ethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 760056
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)Nc2c(C(=O)N(c3ccccc3)C)cccc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H19N3O3/c1-3-14-13-18(26-22-14)19(24)21-17-12-8-7-11-16(17)20(25)23(2)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,21,24)
• InChIKey: ABUVTMDMGXZVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-(2-{[methyl(phenyl)amino]carbonyl}phenyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.500796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1374924
• LogD (pH = 7.4): 3.1342757
• Log P: 3.1375341
• 摩尔折射率: 100.7788 cm^3
• 极化性: 36.988033 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5