2-{[3-(diethylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 23666
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)C1CCCCC1C(=O)O)CC
• InChI: InChI=1S/C19H26N2O4/c1-3-21(4-2)18(23)13-8-7-9-14(12-13)20-17(22)15-10-5-6-11-16(15)19(24)25/h7-9,12,15-16H,3-6,10-11H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: INJPEKRSUUKNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diethylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-{[3-(diethylcarbamoyl)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• 别名: 2-({3-[(Diethylamino)carbonyl]anilino}carbonyl)-cyclohexanecarboxylic acid

登记号

• MDL号: MFCD09434674
• PubChem SID: 160986973
• PubChem CID: 17194550

理论计算性质

• Acid pKa: 3.9110873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9637774
• LogD (pH = 7.4): -0.6490292
• Log P: 2.5588112
• 摩尔折射率: 96.7321 cm^3
• 极化性: 36.265728 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 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