3-[1-(2,6-dimethoxypyridin-3-yl)-1H-imidazol-2-yl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 772529
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c2n(c3c(nc(cc3)OC)OC)ccn2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1nc(OC)ccc1n1ccnc1c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H16N4O3/c1-25-16-8-7-15(19(22-16)26-2)23-10-9-20-17(23)13-11-12-5-3-4-6-14(12)21-18(13)24/h3-11H,1-2H3,(H,21,24)
• InChIKey: RTLSLMLUDVRCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethoxypyridin-3-yl)-1H-imidazol-2-yl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[1-(2,6-dimethoxypyridin-3-yl)imidazol-2-yl]-1H-quinolin-2-one
• 别名: 3-[1-(2,6-dimethoxypyridin-3-yl)-1H-imidazol-2-yl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.973647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0603638
• LogD (pH = 7.4): 3.0618198
• Log P: 3.0618396
• 摩尔折射率: 108.5534 cm^3
• 极化性: 37.05341 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.46
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4