3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 225017
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1c(cc(c(c1)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(NC(=O)C2C(C2(C)C)C(=O)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C17H21NO6/c1-8(19)9-6-11(23-4)12(24-5)7-10(9)18-15(20)13-14(16(21)22)17(13,2)3/h6-7,13-14H,1-5H3,(H,18,20)(H,21,22)
• InChIKey: OMVMCTYUTSSWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164280927
• PubChem CID: 52994431

理论计算性质

• Acid pKa: 3.4696503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3279647
• LogD (pH = 7.4): -1.691363
• Log P: 1.6928681
• 摩尔折射率: 86.913 cm^3
• 极化性: 33.066517 Å^3
• 极化表面积: 101.93 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