4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 725049
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N2O3/c1-2-14-6-5-7-15(10-14)26-16-12-23(13-16)21(25)18-11-20(24)22-19-9-4-3-8-17(18)19/h3-11,16H,2,12-13H2,1H3,(H,22,24)
• InChIKey: LZICWFFHLLCFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2189205
• LogD (pH = 7.4): 3.2189205
• Log P: 3.218921
• 摩尔折射率: 100.7896 cm^3
• 极化性: 37.86563 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4