4-(4-ethoxy-3-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 606407
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-3-25-18-6-4-16(14-15(18)2)17(22)5-7-19(23)20-8-9-21-10-12-24-13-11-21/h4,6,14H,3,5,7-13H2,1-2H3,(H,20,23)
• InChIKey: HMVFMCWPOHSUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.989114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97415286
• LogD (pH = 7.4): 1.2795048
• Log P: 1.2851917
• 摩尔折射率: 97.4196 cm^3
• 极化性: 37.626743 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9