4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2,7,8-trimethylquinoline

• ChemBase编号: 781357
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C23H24N2O3/c1-14-9-10-18-19(11-15(2)24-22(18)16(14)3)23(26)25-12-17(13-25)28-21-8-6-5-7-20(21)27-4/h5-11,17H,12-13H2,1-4H3
• InChIKey: KTFHWSDZOCTZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2,7,8-trimethylquinoline
• IUPAC传统名: 4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2,7,8-trimethylquinoline
• 别名: 4-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-2,7,8-trimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9526603
• LogD (pH = 7.4): 3.961611
• Log P: 3.9617264
• 摩尔折射率: 108.2416 cm^3
• 极化性: 42.663723 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4