N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2-methylpentanamide

• ChemBase编号: 705750
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(C(=O)C(C)C)c1c(NC(=O)C(CCC)C)ccc(c1)OC
• Canonical SMILES: CCCC(C(=O)Nc1ccc(cc1NC(=O)C(C)C)OC)C
• InChI: InChI=1S/C17H26N2O3/c1-6-7-12(4)17(21)18-14-9-8-13(22-5)10-15(14)19-16(20)11(2)3/h8-12H,6-7H2,1-5H3,(H,18,21)(H,19,20)
• InChIKey: OWBGLOMYDPAVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2-methylpentanamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-2-methylpentanamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]-2-methylpentanamide

理论计算性质

JChem

• 摩尔折射率: 89.852 cm^3
• 极化性: 33.655148 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.476471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6671767
• LogD (pH = 7.4): 3.6671734
• Log P: 3.667177

Provided by Chembridge

• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.85