2-{4-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 680365
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)C(CC(=O)O)COCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C19H25NO6/c1-3-26-17-6-4-14(10-13(17)2)16(21)5-7-18(22)20-8-9-25-12-15(20)11-19(23)24/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: KPGILZVRXSGYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]morpholin-3-yl}acetic acid
• 别名: {4-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9218786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31962982
• LogD (pH = 7.4): -1.9371651
• Log P: 1.2649864
• 摩尔折射率: 94.7514 cm^3
• 极化性: 36.67664 Å^3
• 极化表面积: 93.14 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 8