3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 5402
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: O=C1/C(=C\2/C(=N/OCC[C@@H](O)CO)/c3ccccc3N2)/c2ccccc2N1
• Canonical SMILES: OC[C@@H](CCO/N=C/1\c2ccccc2N\C1=C\1/C(=O)Nc2c1cccc2)O
• InChI: InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
• InChIKey: RKUMZEVCWKZXFV-YOCZKUTFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1H-indol-2-ylidene]-1H-indol-2-one
• 别名: (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}

登记号

• PubChem SID: 99444237; 160968831
• PubChem CID: 24880018

理论计算性质

JChem

• Acid pKa: 10.689402
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.91086584
• LogD (pH = 7.4): 0.9116063
• Log P: 0.9118303
• 摩尔折射率: 104.4196 cm^3
• 极化性: 38.01234 Å^3
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.7
• LOG S: -3.4
• 溶解度: 1.44e-01 g/l

详细说明

DrugBank - DB07766

Drug information: experimental