2-ethyl-N-(4-methoxy-3-pentanamidophenyl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 781118
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(nc(o1)CC)C)C(=O)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C19H25N3O4/c1-5-7-8-16(23)22-14-11-13(9-10-15(14)25-4)21-19(24)18-12(3)20-17(6-2)26-18/h9-11H,5-8H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: TXEKBUSFJOJUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(4-methoxy-3-pentanamidophenyl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(4-methoxy-3-pentanamidophenyl)-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[4-methoxy-3-(pentanoylamino)phenyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.551705
• LogD (pH = 7.4): 2.5516386
• Log P: 2.551706
• 摩尔折射率: 100.9926 cm^3
• 极化性: 37.254448 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8