1-methyl-3-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 600973
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1cc2ccccc2n(c1=O)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c1-24(14-18-12-19(23-27-18)15-7-9-22-10-8-15)13-17-11-16-5-3-4-6-20(16)25(2)21(17)26/h3-12H,13-14H2,1-2H3
• InChIKey: NAPNZFVPMBEYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-2-one
• 别名: 1-methyl-3-[(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.041489426
• LogD (pH = 7.4): 1.7118722
• Log P: 2.109157
• 摩尔折射率: 104.7931 cm^3
• 极化性: 40.683968 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5