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

• ChemBase编号: 413136
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H22N2O3/c1-3-15-7-6-9-17(11-15)27-18-13-24(14-18)22(26)19-12-16-8-4-5-10-20(16)23(2)21(19)25/h4-12,18H,3,13-14H2,1-2H3
• InChIKey: RGGWOIHPAPDUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 3-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1791427
• LogD (pH = 7.4): 3.1791427
• Log P: 3.1791427
• 摩尔折射率: 103.9806 cm^3
• 极化性: 39.71185 Å^3
• 极化表面积: 49.85 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: 2.93
• LOG S: -4.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4