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

• ChemBase编号: 192981
• 分子式: C16H18ClNO3
• 平均质量: 307.77202
• 单一同位素质量: 307.09752112
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClNO3/c1-14(2)15(3)8-9-16(14,21-13(15)20)12(19)18-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: VSTSJMMAROPSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248891
• PubChem CID: 3151889

理论计算性质

• Acid pKa: 12.676064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7668054
• LogD (pH = 7.4): 3.7668033
• Log P: 3.7668054
• 摩尔折射率: 79.9994 cm^3
• 极化性: 31.147184 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