4-hydroxy-N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase编号: 189311
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C
• InChI: InChI=1S/C17H20N2O3/c1-10(2)9-18-16(21)13-15(20)12-7-3-5-11-6-4-8-19(14(11)12)17(13)22/h3,5,7,10,20H,4,6,8-9H2,1-2H3,(H,18,21)
• InChIKey: YTUPMFIHDOVLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

登记号

• PubChem SID: 164245221
• PubChem CID: 54676928

理论计算性质

• Acid pKa: 6.423646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3915459
• LogD (pH = 7.4): 0.42648426
• Log P: 1.4403985
• 摩尔折射率: 84.7354 cm^3
• 极化性: 31.977322 Å^3
• 极化表面积: 69.64 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