6-ethyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 658475
• 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)ccc(c3)CC)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C22H21FN2O2/c1-3-15-8-9-20-17(11-15)18(10-14(2)24-20)22(26)25-12-16(13-25)27-21-7-5-4-6-19(21)23/h4-11,16H,3,12-13H2,1-2H3
• InChIKey: OJVIVBOLQBKERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 6-ethyl-4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-methylquinoline
• 别名: 6-ethyl-4-{[3-(2-fluorophenoxy)-1-azetidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.188359
• LogD (pH = 7.4): 4.193185
• Log P: 4.193247
• 摩尔折射率: 101.5546 cm^3
• 极化性: 39.860542 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: 3.27
• LOG S: -4.65
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4