N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 331525
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-11(2)15-10-16(25-22-15)17(23)20-13-7-8-14(12(3)9-13)21-18(24)19(4,5)6/h7-11H,1-6H3,(H,20,23)(H,21,24)
• InChIKey: PVZSJEYSDCALOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.721101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2752347
• LogD (pH = 7.4): 4.2750406
• Log P: 4.2752376
• 摩尔折射率: 100.3105 cm^3
• 极化性: 36.554955 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: 2.74
• LOG S: -4.04
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5