6-methyl-1-[(2-methylphenyl)methyl]-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 379068
• 分子式: C26H27N3O
• 平均质量: 397.51208
• 单一同位素质量: 397.2154125
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCCc1ncccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1ccccc1C)CNCCc1ccccn1
• InChI: InChI=1S/C26H27N3O/c1-19-10-11-25-22(15-19)16-23(17-27-14-12-24-9-5-6-13-28-24)26(30)29(25)18-21-8-4-3-7-20(21)2/h3-11,13,15-16,27H,12,14,17-18H2,1-2H3
• InChIKey: IFZYVEVKEYWPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[(2-methylphenyl)methyl]-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-1-[(2-methylphenyl)methyl]-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 6-methyl-1-(2-methylbenzyl)-3-({[2-(2-pyridinyl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4789041
• LogD (pH = 7.4): 3.0284126
• Log P: 4.4782877
• 摩尔折射率: 122.2869 cm^3
• 极化性: 46.83087 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.25
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7