7-fluoro-3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 732109
• 分子式: C18H14FN3OS
• 平均质量: 339.3866632
• 单一同位素质量: 339.0841613
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1c(c2c(ccs2)C)ncc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)Cn1ccnc1c1sccc1C
• InChI: InChI=1S/C18H14FN3OS/c1-11-4-7-24-16(11)17-20-5-6-22(17)10-13-8-12-2-3-14(19)9-15(12)21-18(13)23/h2-9H,10H2,1H3,(H,21,23)
• InChIKey: XKTZVJIPQGRJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.063565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5081782
• LogD (pH = 7.4): 3.762207
• Log P: 3.7669923
• 摩尔折射率: 104.3083 cm^3
• 极化性: 34.75365 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.59
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3