3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 580565
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-23-14-18(21(25)17-9-3-4-10-20(17)23)22(26)24-12-6-11-19(24)15-7-5-8-16(13-15)27-2/h3-5,7-10,13-14,19H,6,11-12H2,1-2H3
• InChIKey: VRGHOGZHFCRBFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0458772
• LogD (pH = 7.4): 3.0458813
• Log P: 3.0458813
• 摩尔折射率: 105.2304 cm^3
• 极化性: 39.7047 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.67
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3