4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-7-fluoro-2-methylquinoline

• ChemBase编号: 402008
• 分子式: C20H16ClFN2O2
• 平均质量: 370.8046432
• 单一同位素质量: 370.08843366
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CC(C1)Oc1ccccc1Cl)C
• InChI: InChI=1S/C20H16ClFN2O2/c1-12-8-16(15-7-6-13(22)9-18(15)23-12)20(25)24-10-14(11-24)26-19-5-3-2-4-17(19)21/h2-9,14H,10-11H2,1H3
• InChIKey: HMIUYTJEEQKOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-7-fluoro-2-methylquinoline
• 别名: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-7-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8381755
• LogD (pH = 7.4): 3.8392873
• Log P: 3.8393013
• 摩尔折射率: 96.7172 cm^3
• 极化性: 38.153625 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: 3.0
• LOG S: -4.47
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3