3-(3-hydroxyazetidine-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 655204
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C14H14N2O3/c1-15-12-5-3-2-4-9(12)6-11(13(15)18)14(19)16-7-10(17)8-16/h2-6,10,17H,7-8H2,1H3
• InChIKey: UVAQIKNNUDNOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyazetidine-1-carbonyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(3-hydroxyazetidine-1-carbonyl)-1-methylquinolin-2-one
• 别名: 3-[(3-hydroxyazetidin-1-yl)carbonyl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.754606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11299898
• LogD (pH = 7.4): -0.11299889
• Log P: -0.112998866
• 摩尔折射率: 70.0785 cm^3
• 极化性: 26.478058 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.91
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 1