ethyl 4-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase编号: 192986
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H25NO3/c1-5-24-17(22)14-6-8-16(9-7-14)21-18(23)20-11-10-15(12-20)19(3,4)13(20)2/h6-9,15H,2,5,10-12H2,1,3-4H3,(H,21,23)
• InChIKey: CXBVUQWXOGDQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC传统名: ethyl 4-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-amido}benzoate

登记号

• PubChem SID: 164248896
• PubChem CID: 2929309

理论计算性质

• Acid pKa: 12.9757805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1459217
• LogD (pH = 7.4): 4.1459208
• Log P: 4.1459217
• 摩尔折射率: 94.8933 cm^3
• 极化性: 36.34132 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 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