2-{4-[2-(4-propanamidophenoxy)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 687223
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: N1(C(=O)COc2ccc(NC(=O)CC)cc2)C(CC(=O)O)COCC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H22N2O6/c1-2-15(20)18-12-3-5-14(6-4-12)25-11-16(21)19-7-8-24-10-13(19)9-17(22)23/h3-6,13H,2,7-11H2,1H3,(H,18,20)(H,22,23)
• InChIKey: NIDZZIAANVGCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-propanamidophenoxy)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(4-propanamidophenoxy)acetyl]morpholin-3-yl}acetic acid
• 别名: (4-{[4-(propionylamino)phenoxy]acetyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8629344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2129637
• LogD (pH = 7.4): -2.80387
• Log P: 0.42847624
• 摩尔折射率: 89.24 cm^3
• 极化性: 34.25831 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.83
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7