1-(6-ethyl-4-methylquinolin-2-yl)azetidin-3-ol

• ChemBase编号: 793893
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)CC)CC(C1)O
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)N1CC(C1)O
• InChI: InChI=1S/C15H18N2O/c1-3-11-4-5-14-13(7-11)10(2)6-15(16-14)17-8-12(18)9-17/h4-7,12,18H,3,8-9H2,1-2H3
• InChIKey: ATOJGHHPUKLILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-4-methylquinolin-2-yl)azetidin-3-ol
• IUPAC传统名: 1-(6-ethyl-4-methylquinolin-2-yl)azetidin-3-ol
• 别名: 1-(6-ethyl-4-methylquinolin-2-yl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.7605095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3883746
• LogD (pH = 7.4): 3.4301226
• Log P: 3.5029535
• 摩尔折射率: 73.3983 cm^3
• 极化性: 28.889666 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.98
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2