2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]quinoline

• ChemBase编号: 363550
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H20N2O2/c1-14-6-5-7-15(2)20(14)25-17-12-23(13-17)21(24)19-11-10-16-8-3-4-9-18(16)22-19/h3-11,17H,12-13H2,1-2H3
• InChIKey: KYGUMHMPYHSUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]quinoline
• 别名: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3738737
• LogD (pH = 7.4): 4.3738775
• Log P: 4.3738775
• 摩尔折射率: 96.8149 cm^3
• 极化性: 38.40427 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3