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

• ChemBase编号: 389590
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C21H20N2O4/c1-22-17-8-4-3-7-15(17)16(11-20(22)24)21(25)23-12-14(13-23)27-19-10-6-5-9-18(19)26-2/h3-11,14H,12-13H2,1-2H3
• InChIKey: RRQOSXMYNWJTPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9673253
• LogD (pH = 7.4): 1.9673256
• Log P: 1.9673256
• 摩尔折射率: 100.7265 cm^3
• 极化性: 38.62721 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4