4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]butanamide

• ChemBase编号: 480536
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N(C(=O)CCCc1cc(c(cc1)OCC)C)(C(c1ncncc1)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-25-19-10-9-17(13-15(19)2)7-6-8-20(24)23(4)16(3)18-11-12-21-14-22-18/h9-14,16H,5-8H2,1-4H3
• InChIKey: HRNVTQYHKTYTAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3042758
• LogD (pH = 7.4): 3.3042977
• Log P: 3.304298
• 摩尔折射率: 99.6848 cm^3
• 极化性: 38.35164 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.61
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8