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

• ChemBase编号: 433871
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)NCCCc1ccncc1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C21H26N2O3/c1-3-26-20-8-6-18(15-16(20)2)19(24)7-9-21(25)23-12-4-5-17-10-13-22-14-11-17/h6,8,10-11,13-15H,3-5,7,9,12H2,1-2H3,(H,23,25)
• InChIKey: OMCFSGZHOLSHBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.928922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.608378
• LogD (pH = 7.4): 2.7233348
• Log P: 2.725078
• 摩尔折射率: 102.1377 cm^3
• 极化性: 39.29599 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.07
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 10