5-cyclopropyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 688966
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)c1cnoc1C1CC1
• InChI: InChI=1S/C22H21N3O3/c1-13-3-6-16(7-4-13)21(26)25-19-11-17(10-5-14(19)2)24-22(27)18-12-23-28-20(18)15-8-9-15/h3-7,10-12,15H,8-9H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: LGUVBRSUHBHOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[4-methyl-3-(4-methylbenzamido)phenyl]-1,2-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{4-methyl-3-[(4-methylbenzoyl)amino]phenyl}isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.264191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1717334
• LogD (pH = 7.4): 4.171678
• Log P: 4.1717343
• 摩尔折射率: 110.9925 cm^3
• 极化性: 39.786568 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5