9-hydroxy-N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 190968
• 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)cccc3CC2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)C
• InChI: InChI=1S/C17H20N2O3/c1-10(2)6-8-18-16(21)13-15(20)12-5-3-4-11-7-9-19(14(11)12)17(13)22/h3-5,10,20H,6-9H2,1-2H3,(H,18,21)
• InChIKey: DDIRUPRZLAIQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-(3-methylbutyl)-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-(3-methylbutyl)-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: 164246878
• PubChem CID: 54676971

理论计算性质

• Acid pKa: 6.4206104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3132747
• LogD (pH = 7.4): 0.34583223
• Log P: 1.3624446
• 摩尔折射率: 84.8124 cm^3
• 极化性: 31.977146 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