2-({[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 412998
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(CC(=O)NC)C)c1ccc(cc1)OC
• Canonical SMILES: CNC(=O)CN(Cc1cc2cccc(c2nc1c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-5-7-17-12-18(13-25(3)14-20(26)23-2)22(24-21(15)17)16-8-10-19(27-4)11-9-16/h5-12H,13-14H2,1-4H3,(H,23,26)
• InChIKey: BUDZHUJILMJXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.64589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.255068
• LogD (pH = 7.4): 2.934551
• Log P: 3.3558397
• 摩尔折射率: 107.5941 cm^3
• 极化性: 44.202824 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6