N-(4-butanamido-3-methoxyphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 515604
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CCC)cc2)OC)c(onc1CC)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1c(CC)noc1C
• InChI: InChI=1S/C18H23N3O4/c1-5-7-16(22)20-14-9-8-12(10-15(14)24-4)19-18(23)17-11(3)25-21-13(17)6-2/h8-10H,5-7H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: OOAREUXYAPBROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-3-ethyl-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.137492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6862795
• LogD (pH = 7.4): 2.6862113
• Log P: 2.686287
• 摩尔折射率: 97.9557 cm^3
• 极化性: 35.418613 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7