4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 385660
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nocc1)C(N(C(=O)CCC(=O)c1cc(c(cc1)OCC)C)C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-5-24-18-8-6-15(12-13(18)2)17(22)7-9-19(23)21(4)14(3)16-10-11-25-20-16/h6,8,10-12,14H,5,7,9H2,1-4H3
• InChIKey: GFHVQBDTVXTHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-(1-isoxazol-3-ylethyl)-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.152501
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4479783
• LogD (pH = 7.4): 2.4479783
• Log P: 2.4479783
• 摩尔折射率: 95.249 cm^3
• 极化性: 36.19754 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8