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

• ChemBase编号: 193400
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H23NO3/c1-12-18(2,3)13-9-10-19(12,11-13)17(22)20-15-8-6-5-7-14(15)16(21)23-4/h5-8,13H,1,9-11H2,2-4H3,(H,20,22)
• InChIKey: UWIRPRUODJWTAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249310
• PubChem CID: 3824668

理论计算性质

• Acid pKa: 12.079982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4391136
• LogD (pH = 7.4): 4.439105
• Log P: 4.4391136
• 摩尔折射率: 90.1447 cm^3
• 极化性: 34.50197 Å^3
• 极化表面积: 55.4 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