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

• ChemBase编号: 193488
• 分子式: C14H23NO3
• 平均质量: 253.33732
• 单一同位素质量: 253.1677936
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C12CCC(C2(C)C)(C(=O)O1)C)CC
• InChI: InChI=1S/C14H23NO3/c1-6-15(7-2)10(16)14-9-8-13(5,11(17)18-14)12(14,3)4/h6-9H2,1-5H3
• InChIKey: WYCHMHPXGUPIBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249398
• PubChem CID: 3497406

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0824842
• LogD (pH = 7.4): 2.0824842
• Log P: 2.0824842
• 摩尔折射率: 68.0301 cm^3
• 极化性: 27.048704 Å^3
• 极化表面积: 46.61 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