4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-2,8-dimethylquinoline

• ChemBase编号: 742948
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)CC(C1)OCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)COC1CN(C1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H21FN2O2/c1-14-4-3-5-19-20(10-15(2)24-21(14)19)22(26)25-11-18(12-25)27-13-16-6-8-17(23)9-7-16/h3-10,18H,11-13H2,1-2H3
• InChIKey: HDGGZMRCKUSURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-2,8-dimethylquinoline
• IUPAC传统名: 4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}-2,8-dimethylquinoline
• 别名: 4-({3-[(4-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7783315
• LogD (pH = 7.4): 3.782078
• Log P: 3.7821262
• 摩尔折射率: 102.0575 cm^3
• 极化性: 39.873028 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.48
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4