7-fluoro-3-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 545015
• 分子式: C18H14FN3O3
• 平均质量: 339.3204632
• 单一同位素质量: 339.10191954
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H14FN3O3/c19-13-2-1-11-7-12(18(24)21-15(11)8-13)9-22-6-5-20-17(22)16-4-3-14(10-23)25-16/h1-8,23H,9-10H2,(H,21,24)
• InChIKey: GJVKYFBOBIFEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-({2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.974323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6078037
• LogD (pH = 7.4): 1.6881708
• Log P: 1.6893208
• 摩尔折射率: 101.4615 cm^3
• 极化性: 33.698826 Å^3
• 极化表面积: 80.29 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: 2
• Log P: 0.96
• LOG S: -2.49
• 极化表面积: 84.05 Å^2
• 可自由旋转的化学键: 4