4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 375768
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cccc3)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H22N2O2/c1-14-7-6-8-15(2)21(14)26-17-12-24(13-17)22(25)19-11-16(3)23-20-10-5-4-9-18(19)20/h4-11,17H,12-13H2,1-3H3
• InChIKey: JQXANPPAIKAQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-methylquinoline
• 别名: 4-{[3-(2,6-dimethylphenoxy)-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): 4.1155667
• LogD (pH = 7.4): 4.119349
• Log P: 4.1193976
• 摩尔折射率: 101.7784 cm^3
• 极化性: 40.166767 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: 3.2
• LOG S: -4.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3