2-({[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase编号: 231103
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(C(=O)O)c(SCC(=O)NC(C2C3CC(C2)CC3)C)cccc1
• Canonical SMILES: O=C(NC(C1CC2CC1CC2)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C18H23NO3S/c1-11(15-9-12-6-7-13(15)8-12)19-17(20)10-23-16-5-3-2-4-14(16)18(21)22/h2-5,11-13,15H,6-10H2,1H3,(H,19,20)(H,21,22)
• InChIKey: LWJVYSKMDBSLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC传统名: 2-({[(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• 别名: 2-[(1-Bicyclo[2.2.1]hept-2-yl-ethylcarbamoyl)-methylsulfanyl]-benzoic acid

登记号

• MDL号: MFCD08272742
• PubChem SID: 164287013
• PubChem CID: 3751854

理论计算性质

• Acid pKa: 3.3945549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9462506
• LogD (pH = 7.4): -0.3652549
• Log P: 3.0390306
• 摩尔折射率: 91.882 cm^3
• 极化性: 35.71665 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.079

产品相关信息

• 纯度: 95%