(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 5639
• 分子式: C17H12F2N2O4
• 平均质量: 346.2849864
• 单一同位素质量: 346.07651331
• SMILES: O/N=C\1/C(=O)N(Cc2cc(F)cc3COCOc23)c2ccc(F)cc12
• Canonical SMILES: O/N=C\1/C(=O)N(c2c1cc(F)cc2)Cc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+
• InChIKey: DXIHOIDYHQSQKJ-HMMYKYKNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: (3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)indol-2-one
• 别名: (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime

登记号

• PubChem SID: 160969066; 99444482
• PubChem CID: 46937116

理论计算性质

JChem

• Acid pKa: 5.6443853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2581427
• LogD (pH = 7.4): 0.8217029
• Log P: 2.491648
• 摩尔折射率: 83.3288 cm^3
• 极化性: 31.155592 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -3.89
• 溶解度: 4.46e-02 g/l

详细说明

DrugBank - DB08011

Drug information: experimental