1-methyl-3-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 425449
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c2n(C(c3ccncc3)CC)ccn2)c(=O)n(c2c(c1)cccc2)C
• Canonical SMILES: CCC(n1ccnc1c1cc2ccccc2n(c1=O)C)c1ccncc1
• InChI: InChI=1S/C21H20N4O/c1-3-18(15-8-10-22-11-9-15)25-13-12-23-20(25)17-14-16-6-4-5-7-19(16)24(2)21(17)26/h4-14,18H,3H2,1-2H3
• InChIKey: QMUCRFWPGXLMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{1-[1-(pyridin-4-yl)propyl]imidazol-2-yl}quinolin-2-one
• 别名: 1-methyl-3-[1-(1-pyridin-4-ylpropyl)-1H-imidazol-2-yl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.829519
• LogD (pH = 7.4): 3.0538845
• Log P: 3.0579453
• 摩尔折射率: 101.5744 cm^3
• 极化性: 38.613144 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.88
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4