4-(4-ethoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 852875
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(ccc(c1)CCCC(=O)NCc1ncccc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCc1ccccn1
• InChI: InChI=1S/C19H24N2O2/c1-3-23-18-11-10-16(13-15(18)2)7-6-9-19(22)21-14-17-8-4-5-12-20-17/h4-5,8,10-13H,3,6-7,9,14H2,1-2H3,(H,21,22)
• InChIKey: AMLREDPHNHNJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.189466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.199713
• LogD (pH = 7.4): 3.2174642
• Log P: 3.2176955
• 摩尔折射率: 91.473 cm^3
• 极化性: 35.56378 Å^3
• 极化表面积: 51.22 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: 2.88
• LOG S: -2.63
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8