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

• ChemBase编号: 194235
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)C
• InChI: InChI=1S/C16H18N2O3/c1-3-9(2)17-15(20)12-14(19)11-6-4-5-10-7-8-18(13(10)11)16(12)21/h4-6,9,19H,3,7-8H2,1-2H3,(H,17,20)
• InChIKey: CNEROCIJVBUEDD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250145
• PubChem CID: 54682417

理论计算性质

• Acid pKa: 6.367492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9922524
• LogD (pH = 7.4): -0.016746132
• Log P: 1.047432
• 摩尔折射率: 80.0816 cm^3
• 极化性: 30.139524 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