4-(4-ethoxy-3-methylphenyl)-N-[3-(pyridin-3-yl)propyl]butanamide

• ChemBase编号: 384734
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c(ccc(c1)CCCC(=O)NCCCc1cnccc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C21H28N2O2/c1-3-25-20-12-11-18(15-17(20)2)7-4-10-21(24)23-14-6-9-19-8-5-13-22-16-19/h5,8,11-13,15-16H,3-4,6-7,9-10,14H2,1-2H3,(H,23,24)
• InChIKey: UUYSEKLYILGYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[3-(pyridin-3-yl)propyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[3-(pyridin-3-yl)propyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-(3-pyridin-3-ylpropyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.550178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7769978
• LogD (pH = 7.4): 3.8681223
• Log P: 3.8694534
• 摩尔折射率: 101.3512 cm^3
• 极化性: 39.253014 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 10