2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 74586
• 分子式: C14H16INO3
• 平均质量: 373.18621
• 单一同位素质量: 373.01749138
• SMILES: N(c1ccc(cc1)I)C(=O)C1C(C(=O)O)CCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1ccc(cc1)I
• InChI: InChI=1S/C14H16INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)
• InChIKey: YNZREWFCOGDFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• 别名: 2-[N-(4-iodophenyl)carbamoyl]cyclohexanecarboxylic acid

登记号

• MDL号: MFCD00584483
• PubChem SID: 162039505
• PubChem CID: 2737702

理论计算性质

• Acid pKa: 3.544012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5268235
• LogD (pH = 7.4): 0.11437879
• Log P: 3.4761474
• 摩尔折射率: 81.7256 cm^3
• 极化性: 31.259077 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