4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]butanamide

• ChemBase编号: 683789
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N(C(=O)CCCc1cc(c(cc1)OCC)C)(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C23H32N2O2/c1-6-27-22-11-10-20(15-18(22)3)8-7-9-23(26)25(5)19(4)16-21-14-17(2)12-13-24-21/h10-15,19H,6-9,16H2,1-5H3
• InChIKey: UMLBWCKNZFMVOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.411119
• LogD (pH = 7.4): 4.605182
• Log P: 4.608381
• 摩尔折射率: 110.5291 cm^3
• 极化性: 42.862495 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.03
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9