4-(4-ethoxy-3-methylphenyl)-N-[1-(furan-2-yl)ethyl]butanamide

• ChemBase编号: 777840
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(occc1)C(NC(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC(c1ccco1)C
• InChI: InChI=1S/C19H25NO3/c1-4-22-17-11-10-16(13-14(17)2)7-5-9-19(21)20-15(3)18-8-6-12-23-18/h6,8,10-13,15H,4-5,7,9H2,1-3H3,(H,20,21)
• InChIKey: XXJGNIRVBQSYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[1-(furan-2-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[1-(furan-2-yl)ethyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[1-(2-furyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.221817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8307178
• LogD (pH = 7.4): 3.830717
• Log P: 3.8307178
• 摩尔折射率: 90.9618 cm^3
• 极化性: 35.16233 Å^3
• 极化表面积: 51.47 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.79
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8