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

• ChemBase编号: 565178
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(noc(c1)C1CC1)C(=O)Nc1c(C(=O)N(c2ccccc2)C)cccc1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H19N3O3/c1-24(15-7-3-2-4-8-15)21(26)16-9-5-6-10-17(16)22-20(25)18-13-19(27-23-18)14-11-12-14/h2-10,13-14H,11-12H2,1H3,(H,22,25)
• InChIKey: ORHOWTJUSHWKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.944677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.394793
• LogD (pH = 7.4): 3.3936322
• Log P: 3.3948078
• 摩尔折射率: 103.654 cm^3
• 极化性: 38.105286 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: 2.46
• LOG S: -3.94
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5