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

• ChemBase编号: 374385
• 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)OCc1c(F)cccc1
• Canonical SMILES: Cc1cc(C(=O)N2CC(C2)OCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21FN2O2/c1-14-6-5-8-18-19(10-15(2)24-21(14)18)22(26)25-11-17(12-25)27-13-16-7-3-4-9-20(16)23/h3-10,17H,11-13H2,1-2H3
• InChIKey: UYDCPGHYMMUYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-2,8-dimethylquinoline
• IUPAC传统名: 4-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-2,8-dimethylquinoline
• 别名: 4-({3-[(2-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: 39.87283 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