2-({[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase编号: 230768
• 分子式: C19H19NO3S
• 平均质量: 341.42406
• 单一同位素质量: 341.10856447
• SMILES: c1(C(=O)O)c(SCC(=O)NC2c3c(CCC2)cccc3)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C19H19NO3S/c21-18(12-24-17-11-4-3-9-15(17)19(22)23)20-16-10-5-7-13-6-1-2-8-14(13)16/h1-4,6,8-9,11,16H,5,7,10,12H2,(H,20,21)(H,22,23)
• InChIKey: LVJMOIGUACVSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC传统名: 2-({[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• 别名: 2-[(1,2,3,4-Tetrahydro-naphthalen-1-ylcarbamoyl)-methylsulfanyl]-benzoic acid

登记号

• MDL号: MFCD03949350
• PubChem SID: 164286678
• PubChem CID: 5189161

理论计算性质

• Acid pKa: 3.3945546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4629143
• LogD (pH = 7.4): 0.15140906
• Log P: 3.5556948
• 摩尔折射率: 95.8186 cm^3
• 极化性: 36.744324 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.218

产品相关信息

• 纯度: 95%