4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 192892
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1c([N+](=O)[O-])cccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H18N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)
• InChIKey: XXWHHFVELSAZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164248802
• PubChem CID: 2941155

理论计算性质

• Acid pKa: 10.778225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1027427
• LogD (pH = 7.4): 3.1025722
• Log P: 3.102745
• 摩尔折射率: 82.5193 cm^3
• 极化性: 31.197693 Å^3
• 极化表面积: 101.22 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