1,3-dimethyl 5-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-amido}benzene-1,3-dicarboxylate

• ChemBase编号: 198143
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C20H23NO7/c1-18(2)19(3)6-7-20(18,28-17(19)25)16(24)21-13-9-11(14(22)26-4)8-12(10-13)15(23)27-5/h8-10H,6-7H2,1-5H3,(H,21,24)
• InChIKey: PGLSPEIFCQEYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-amido}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-amido}benzene-1,3-dicarboxylate

登记号

• PubChem SID: 164254053
• PubChem CID: 2950863

理论计算性质

• Acid pKa: 12.138269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1697147
• LogD (pH = 7.4): 3.169707
• Log P: 3.1697147
• 摩尔折射率: 99.2452 cm^3
• 极化性: 38.20202 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 6
• 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