9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191266
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C14H14N2O4/c17-7-5-15-13(19)10-12(18)9-3-1-2-8-4-6-16(11(8)9)14(10)20/h1-3,17-18H,4-7H2,(H,15,19)
• InChIKey: WJTNJBSPHGLNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164247176
• PubChem CID: 54682384

理论计算性质

• Acid pKa: 6.167333
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0230589
• LogD (pH = 7.4): -2.185095
• Log P: -0.93857545
• 摩尔折射率: 72.6825 cm^3
• 极化性: 27.123802 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds