7-fluoro-4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 547474
• 分子式: C20H16F2N2O
• 平均质量: 338.3506464
• 单一同位素质量: 338.12306958
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C20H16F2N2O/c1-12-10-17(16-7-6-15(22)11-18(16)23-12)20(25)24-9-8-19(24)13-2-4-14(21)5-3-13/h2-7,10-11,19H,8-9H2,1H3
• InChIKey: YJUXLLZQIZRZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 7-fluoro-4-[2-(4-fluorophenyl)azetidine-1-carbonyl]-2-methylquinoline
• 别名: 7-fluoro-4-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5172334
• LogD (pH = 7.4): 3.518328
• Log P: 3.518342
• 摩尔折射率: 91.0546 cm^3
• 极化性: 35.233883 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2