4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-oxobutanamide

• ChemBase编号: 314897
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)NCC1(CO)CCOCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCC1(CO)CCOCC1
• InChI: InChI=1S/C20H29NO5/c1-3-26-18-6-4-16(12-15(18)2)17(23)5-7-19(24)21-13-20(14-22)8-10-25-11-9-20/h4,6,12,22H,3,5,7-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: BXRQKYNUUUXVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.719303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0040641
• LogD (pH = 7.4): 1.0040641
• Log P: 1.0040642
• 摩尔折射率: 99.7923 cm^3
• 极化性: 38.57479 Å^3
• 极化表面积: 84.86 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9