6,8-dimethyl-3-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 699130
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(Cc1cc2cc(C)cc(c2[nH]c1=O)C)C)c1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-5-19(16-7-6-8-22-12-16)24(4)13-18-11-17-10-14(2)9-15(3)20(17)23-21(18)25/h6-12,19H,5,13H2,1-4H3,(H,23,25)
• InChIKey: YNJXZYWRRQOUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[methyl(1-pyridin-3-ylpropyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1451514
• LogD (pH = 7.4): 2.9151168
• Log P: 3.893409
• 摩尔折射率: 104.6187 cm^3
• 极化性: 39.128708 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.58
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5