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

• ChemBase编号: 859634
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11-9-13(7-8-15(11)21-18(24)19(3,4)5)20-17(23)16-14(10-25-6)12(2)26-22-16/h7-9H,10H2,1-6H3,(H,20,23)(H,21,24)
• InChIKey: WAJBBUHXGAZCAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.887334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.441531
• LogD (pH = 7.4): 3.4413981
• Log P: 3.4415326
• 摩尔折射率: 102.9849 cm^3
• 极化性: 37.269558 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6