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

• ChemBase编号: 820919
• 分子式: C21H19FN2O
• 平均质量: 334.3867632
• 单一同位素质量: 334.14814146
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H19FN2O/c1-13-3-8-19-17(11-13)18(12-14(2)23-19)21(25)24-10-9-20(24)15-4-6-16(22)7-5-15/h3-8,11-12,20H,9-10H2,1-2H3
• InChIKey: ZOTCPURGZWMAIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.884105
• LogD (pH = 7.4): 3.8889985
• Log P: 3.8890615
• 摩尔折射率: 95.8794 cm^3
• 极化性: 37.344833 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: 3.04
• LOG S: -4.24
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2