4-(3-hydroxyazetidine-1-carbonyl)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 550532
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CC(C1)O
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CC(C1)O
• InChI: InChI=1S/C14H16N2O4/c1-20-9-2-3-12-10(4-9)11(5-13(18)15-12)14(19)16-6-8(17)7-16/h2-4,8,11,17H,5-7H2,1H3,(H,15,18)
• InChIKey: JFWULBWXKWSNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyazetidine-1-carbonyl)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-hydroxyazetidine-1-carbonyl)-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(3-hydroxy-1-azetidinyl)carbonyl]-6-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.112345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5797583
• LogD (pH = 7.4): -0.57975835
• Log P: -0.5797583
• 摩尔折射率: 72.4981 cm^3
• 极化性: 27.365622 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.86
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2