3-[(3-hydroxyazetidin-1-yl)methyl]-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 602007
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(C1)O
• Canonical SMILES: OC1CN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C14H16N2O2/c1-9-2-3-10-5-11(6-16-7-12(17)8-16)14(18)15-13(10)4-9/h2-5,12,17H,6-8H2,1H3,(H,15,18)
• InChIKey: ADMWDKPEMWUSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxyazetidin-1-yl)methyl]-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3-hydroxyazetidin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
• 别名: 3-[(3-hydroxyazetidin-1-yl)methyl]-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.15630783
• LogD (pH = 7.4): 1.0881618
• Log P: 1.1322297
• 摩尔折射率: 72.1725 cm^3
• 极化性: 26.696407 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.534776
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 1.29
• LOG S: -2.08
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2