3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

• ChemBase编号: 14192
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: C1(C(C(CC1)(C(=O)O)C)(C)C)C(=O)Nc1c(cccc1)O
• Canonical SMILES: O=C(C1CCC(C1(C)C)(C)C(=O)O)Nc1ccccc1O
• InChI: InChI=1S/C16H21NO4/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)17-11-6-4-5-7-12(11)18/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: UAGPWYKSZXTIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
• IUPAC传统名: 3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
• 别名: 3-(2-Hydroxy-phenylcarbamoyl)-1,2,2-trimethyl-cyclopentanecarboxylic acid

登记号

• MDL号: MFCD01624177
• PubChem SID: 160977499
• PubChem CID: 2879000

理论计算性质

• Acid pKa: 4.1456466
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5716804
• LogD (pH = 7.4): -0.14495587
• Log P: 2.9421494
• 摩尔折射率: 79.2677 cm^3
• 极化性: 30.353947 Å^3
• 极化表面积: 86.63 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