3-[(4-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36162
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-14(2)10(11(14)13(17)18)12(16)15-8-4-6-9(19-3)7-5-8/h4-7,10-11H,1-3H3,(H,15,16)(H,17,18)
• InChIKey: WLLXQBKWDFUXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[(4-methoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-{[(4-Methoxyphenyl)amino]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027510
• PubChem SID: 160999469
• PubChem CID: 25219895

理论计算性质

• Acid pKa: 3.9268034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06302072
• LogD (pH = 7.4): -1.5566456
• Log P: 1.6428919
• 摩尔折射率: 70.047 cm^3
• 极化性: 26.754644 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false