6,8-dimethyl-3-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 364139
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-14-7-15(2)21-17(8-14)9-18(22(27)24-21)12-26(3)13-19-10-20(25-28-19)16-5-4-6-23-11-16/h4-11H,12-13H2,1-3H3,(H,24,27)
• InChIKey: VVTHTKBBGRMESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-[(methyl{[3-(3-pyridinyl)-5-isoxazolyl]methyl}amino)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.025813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1869656
• LogD (pH = 7.4): 2.870503
• Log P: 3.2719338
• 摩尔折射率: 111.7596 cm^3
• 极化性: 42.374245 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5