(3E)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pent-3-enamide

• ChemBase编号: 450887
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N(C(=O)C(C)C)c1c(NC(=O)C/C=C/C)ccc(c1)OC
• Canonical SMILES: C/C=C/CC(=O)Nc1ccc(cc1NC(=O)C(C)C)OC
• InChI: InChI=1S/C16H22N2O3/c1-5-6-7-15(19)17-13-9-8-12(21-4)10-14(13)18-16(20)11(2)3/h5-6,8-11H,7H2,1-4H3,(H,17,19)(H,18,20)/b6-5+
• InChIKey: ZCNRQBLRAPAXRB-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pent-3-enamide
• IUPAC传统名: (3E)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pent-3-enamide
• 别名: (3E)-N-[2-(isobutyrylamino)-4-methoxyphenyl]pent-3-enamide

理论计算性质

JChem

• Acid pKa: 12.469211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7622688
• LogD (pH = 7.4): 2.7622654
• Log P: 2.762269
• 摩尔折射率: 86.3941 cm^3
• 极化性: 31.57253 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.23
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6