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

• ChemBase编号: 193047
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NC1CCCCC1
• InChI: InChI=1S/C16H25NO3/c1-14(2)15(3)9-10-16(14,20-13(15)19)12(18)17-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,17,18)
• InChIKey: BTEDESOHWSDALR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248957
• PubChem CID: 4998999

理论计算性质

• Acid pKa: 15.15852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9444628
• LogD (pH = 7.4): 2.9444628
• Log P: 2.9444628
• 摩尔折射率: 74.6504 cm^3
• 极化性: 30.000202 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 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