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

• ChemBase编号: 189257
• 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)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C
• InChI: InChI=1S/C17H20N2O3/c1-3-10(2)18-16(21)13-15(20)12-8-4-6-11-7-5-9-19(14(11)12)17(13)22/h4,6,8,10,20H,3,5,7,9H2,1-2H3,(H,18,21)
• InChIKey: BHDBPJHBGXHANO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245167
• PubChem CID: 54676416

理论计算性质

• Acid pKa: 6.420937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4428618
• LogD (pH = 7.4): 0.4756755
• Log P: 1.4920006
• 摩尔折射率: 84.6826 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