2-{[4-(3-methylbutanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 23680
• 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)Nc1ccc(NC(=O)CC(C)C)cc1
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)NC(=O)C1CCCCC1C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-12(2)11-17(22)20-13-7-9-14(10-8-13)21-18(23)15-5-3-4-6-16(15)19(24)25/h7-10,12,15-16H,3-6,11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: XXBHSYDLVRHPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methylbutanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-{[4-(3-methylbutanamido)phenyl]carbamoyl}cyclohexane-1-carboxylic acid
• 别名: 2-({4-[(3-Methylbutanoyl)amino]anilino}carbonyl)-cyclohexanecarboxylic acid

登记号

• MDL号: MFCD09434129
• PubChem SID: 160986987
• PubChem CID: 17194001

理论计算性质

• Acid pKa: 4.1288533
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8308009
• LogD (pH = 7.4): 0.13645673
• Log P: 3.217037
• 摩尔折射率: 97.0026 cm^3
• 极化性: 36.466557 Å^3
• 极化表面积: 95.5 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