N-(4-acetylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193084
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1=O)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H21NO4/c1-11(21)12-5-7-13(8-6-12)20-16(24)19-10-9-18(4,17(19,2)3)14(22)15(19)23/h5-8H,9-10H2,1-4H3,(H,20,24)
• InChIKey: LDRQHUHRFVKVIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248994
• PubChem CID: 2920741

理论计算性质

• Acid pKa: 13.0158205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.39326
• LogD (pH = 7.4): 3.393259
• Log P: 3.39326
• 摩尔折射率: 90.1612 cm^3
• 极化性: 34.223736 Å^3
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 3
• 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