4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 572672
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H19FN2O2/c1-13-3-8-20-18(9-13)19(10-14(2)23-20)21(25)24-11-17(12-24)26-16-6-4-15(22)5-7-16/h3-10,17H,11-12H2,1-2H3
• InChIKey: VXXJJPCZMPYPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-2,6-dimethylquinoline
• IUPAC传统名: 4-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 4-{[3-(4-fluorophenoxy)-1-azetidinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7436445
• LogD (pH = 7.4): 3.7486143
• Log P: 3.7486782
• 摩尔折射率: 96.9536 cm^3
• 极化性: 38.01885 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: 2.86
• LOG S: -4.2
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3