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

• ChemBase编号: 5643
• 分子式: C23H17FN2O4
• 平均质量: 404.3904832
• 单一同位素质量: 404.11723525
• SMILES: O/N=C/1\C(=O)N(Cc2cc(F)cc3COCOc23)c2cccc(c12)c1ccccc1
• Canonical SMILES: O/N=C/1\C(=O)N(c2c1c(ccc2)c1ccccc1)Cc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
• InChIKey: SZYREAUDQRVVLV-DAFNUICNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160969070; 99444486
• PubChem CID: 45270264

理论计算性质

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.44
• 溶解度: 1.46e-02 g/l

JChem

• Log P: 3.9961712
• 摩尔折射率: 108.2486 cm^3
• 极化性: 42.22724 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 5.6533027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7663422
• LogD (pH = 7.4): 2.3332803

详细说明

DrugBank - DB08015

Drug information: experimental