3-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 644466
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(Cc1cc2ccccc2n(c1=O)C)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C22H26N2O2/c1-16-9-10-17(2)21(13-16)26-12-11-23(3)15-19-14-18-7-5-6-8-20(18)24(4)22(19)25/h5-10,13-14H,11-12,15H2,1-4H3
• InChIKey: QVXWFMOMNDBXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(2,5-dimethylphenoxy)ethyl](methyl)amino}methyl)-1-methylquinolin-2-one
• 别名: 3-{[[2-(2,5-dimethylphenoxy)ethyl](methyl)amino]methyl}-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): 1.1972116
• LogD (pH = 7.4): 2.9658318
• Log P: 3.9556267
• 摩尔折射率: 106.8883 cm^3
• 极化性: 40.705605 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.32
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6