{2-[3-(2-ethylphenoxy)azetidin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 611540
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(N2CC(C2)Oc2c(CC)cccc2)nc2c(cc1CO)cccc2C
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CC(C1)Oc1ccccc1CC)C
• InChI: InChI=1S/C22H24N2O2/c1-3-16-8-4-5-10-20(16)26-19-12-24(13-19)22-18(14-25)11-17-9-6-7-15(2)21(17)23-22/h4-11,19,25H,3,12-14H2,1-2H3
• InChIKey: POSAYKLYORXXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(2-ethylphenoxy)azetidin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[3-(2-ethylphenoxy)azetidin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[3-(2-ethylphenoxy)-1-azetidinyl]-8-methyl-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.68349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.829256
• LogD (pH = 7.4): 5.0656867
• Log P: 5.069755
• 摩尔折射率: 104.4741 cm^3
• 极化性: 41.007458 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5