2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 489236
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(CC(=O)O)COCC1)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-22-15-4-2-3-12-5-6-13(18-17(12)15)10-19-7-8-23-11-14(19)9-16(20)21/h2-6,14H,7-11H2,1H3,(H,20,21)
• InChIKey: GYISCXOKWXUPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(8-methoxy-2-quinolinyl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.132779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78832257
• LogD (pH = 7.4): -1.681926
• Log P: -0.7393773
• 摩尔折射率: 83.9917 cm^3
• 极化性: 34.35057 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.04
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5