2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 838208
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H20N2O4/c1-18-15-5-3-2-4-12(15)8-13(17(18)22)10-19-6-7-23-11-14(19)9-16(20)21/h2-5,8,14H,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: PITGYSJDIWLHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(1-methyl-2-oxoquinolin-3-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(1-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.248139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7936037
• LogD (pH = 7.4): -2.1513166
• Log P: -1.7920439
• 摩尔折射率: 85.7824 cm^3
• 极化性: 32.905838 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.51
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4