7-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 479648
• 分子式: C20H15F2N3O2
• 平均质量: 367.3488064
• 单一同位素质量: 367.11323318
• SMILES: c1(c2c(c(ccc2OC)F)F)n(c2cc3[nH]c(=O)cc(c3cc2)C)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1c1ccc2c(c1)[nH]c(=O)cc2C)F)F
• InChI: InChI=1S/C20H15F2N3O2/c1-11-9-17(26)24-15-10-12(3-4-13(11)15)25-8-7-23-20(25)18-16(27-2)6-5-14(21)19(18)22/h3-10H,1-2H3,(H,24,26)
• InChIKey: PWAGGYZBYAMHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-[2-(2,3-difluoro-6-methoxyphenyl)imidazol-1-yl]-4-methyl-1H-quinolin-2-one
• 别名: 7-[2-(2,3-difluoro-6-methoxyphenyl)-1H-imidazol-1-yl]-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.663598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6826384
• LogD (pH = 7.4): 3.810246
• Log P: 3.8122044
• 摩尔折射率: 119.5072 cm^3
• 极化性: 37.193653 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3