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

• ChemBase编号: 192327
• 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)NCCCC
• Canonical SMILES: CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C16H18N2O3/c1-2-3-8-17-15(20)12-14(19)11-6-4-5-10-7-9-18(13(10)11)16(12)21/h4-6,19H,2-3,7-9H2,1H3,(H,17,20)
• InChIKey: LEYBRBHHXZQVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-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: N-butyl-9-hydroxy-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: 164248237
• PubChem CID: 54682396

理论计算性质

• Acid pKa: 6.3704057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0205967
• LogD (pH = 7.4): 0.013871368
• Log P: 1.0754256
• 摩尔折射率: 80.2638 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: 4
• 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