1-(2,4-dimethylquinoline-7-carbonyl)azetidin-3-ol

• ChemBase编号: 559612
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: N1(C(=O)c2cc3nc(cc(c3cc2)C)C)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1ccc2c(c1)nc(cc2C)C
• InChI: InChI=1S/C15H16N2O2/c1-9-5-10(2)16-14-6-11(3-4-13(9)14)15(19)17-7-12(18)8-17/h3-6,12,18H,7-8H2,1-2H3
• InChIKey: OLDORMOGBXEVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylquinoline-7-carbonyl)azetidin-3-ol
• IUPAC传统名: 1-(2,4-dimethylquinoline-7-carbonyl)azetidin-3-ol
• 别名: 1-[(2,4-dimethylquinolin-7-yl)carbonyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2412484
• LogD (pH = 7.4): 1.2714255
• Log P: 1.2718246
• 摩尔折射率: 72.4773 cm^3
• 极化性: 28.7157 Å^3
• 极化表面积: 53.43 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: 0.0
• LOG S: -2.38
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1