4-[4-(2-methoxypyridin-3-yl)-2-methylquinolin-3-yl]butan-2-one

• ChemBase编号: 644458
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(c(c(nc2c1cccc2)C)CCC(=O)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1c(CCC(=O)C)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H20N2O2/c1-13(23)10-11-15-14(2)22-18-9-5-4-7-16(18)19(15)17-8-6-12-21-20(17)24-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: FEPQKJZGMNTQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxypyridin-3-yl)-2-methylquinolin-3-yl]butan-2-one
• IUPAC传统名: 4-[4-(2-methoxypyridin-3-yl)-2-methylquinolin-3-yl]butan-2-one
• 别名: 4-[4-(2-methoxypyridin-3-yl)-2-methylquinolin-3-yl]butan-2-one

理论计算性质

JChem

• Acid pKa: 19.37077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5109575
• LogD (pH = 7.4): 3.5401666
• Log P: 3.5405524
• 摩尔折射率: 93.7865 cm^3
• 极化性: 38.806034 Å^3
• 极化表面积: 52.08 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.83
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 5