6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 14463
• 分子式: C16H18FNO3
• 平均质量: 291.3174232
• 单一同位素质量: 291.12707166
• SMILES: C1(C(CC(=C(C1)C)C)C(=O)O)C(=O)Nc1ccc(cc1)F
• Canonical SMILES: O=C(C1CC(=C(CC1C(=O)O)C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: ZGBLTHFVCZYUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• 别名: 6-(4-Fluoro-phenylcarbamoyl)-3,4-dimethyl-cyclohex-3-enecarboxylic acid

登记号

• MDL号: MFCD02609421
• PubChem SID: 160977770
• PubChem CID: 2900005

理论计算性质

• Acid pKa: 4.2529817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5460284
• LogD (pH = 7.4): -0.18201156
• Log P: 2.8147058
• 摩尔折射率: 78.2601 cm^3
• 极化性: 29.185156 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 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