4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 616247
• 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)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c1-3-16-7-6-8-17(12-16)26-18-13-24(14-18)22(25)20-11-15(2)23-21-10-5-4-9-19(20)21/h4-12,18H,3,13-14H2,1-2H3
• InChIKey: HQEAANATSYJYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-methylquinoline
• 别名: 4-{[3-(3-ethylphenoxy)-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): 4.0467143
• LogD (pH = 7.4): 4.0504966
• Log P: 4.0505447
• 摩尔折射率: 101.3382 cm^3
• 极化性: 40.243553 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: -4.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4