methyl 4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate

• ChemBase编号: 193311
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C19H23NO4/c1-17(2)18(3)9-10-19(17,11-14(18)21)16(23)20-13-7-5-12(6-8-13)15(22)24-4/h5-8H,9-11H2,1-4H3,(H,20,23)
• InChIKey: SFSYOFFNWOISPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate
• IUPAC传统名: methyl 4-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-amido}benzoate

登记号

• PubChem SID: 164249221
• PubChem CID: 2920796

理论计算性质

• Acid pKa: 13.109062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4825041
• LogD (pH = 7.4): 3.4825034
• Log P: 3.4825041
• 摩尔折射率: 90.9869 cm^3
• 极化性: 34.83061 Å^3
• 极化表面积: 72.47 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