3-[1-(2-methoxypyridin-3-yl)-1H-imidazol-2-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 406378
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c2n(c3c(nccc3)OC)ccn2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: COc1ncccc1n1ccnc1c1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H18N4O2/c1-12-9-13(2)17-14(10-12)11-15(19(25)23-17)18-21-7-8-24(18)16-5-4-6-22-20(16)26-3/h4-11H,1-3H3,(H,23,25)
• InChIKey: JCQVVXWUWHNODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxypyridin-3-yl)-1H-imidazol-2-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[1-(2-methoxypyridin-3-yl)imidazol-2-yl]-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-[1-(2-methoxypyridin-3-yl)-1H-imidazol-2-yl]-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.375071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.648595
• LogD (pH = 7.4): 3.651854
• Log P: 3.6518962
• 摩尔折射率: 111.8591 cm^3
• 极化性: 38.06184 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.82
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3