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

• ChemBase编号: 858134
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c1-14-6-7-18-15(9-14)10-16(21(26)23-18)12-25(2)13-17-11-20(24-27-17)19-5-3-4-8-22-19/h3-11H,12-13H2,1-2H3,(H,23,26)
• InChIKey: KNOYSHTYIZYSBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1020088
• LogD (pH = 7.4): 2.7598846
• Log P: 3.144363
• 摩尔折射率: 106.3464 cm^3
• 极化性: 40.614197 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: 2.06
• LOG S: -3.59
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5