2-hydroxy-4-[2-(phenylsulfanyl)ethoxy]-5-(pyrimidin-5-yl)benzoic acid

• ChemBase编号: 407943
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: c1(cc(c(cc1O)OCCSc1ccccc1)c1cncnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c2cncnc2)c(cc1O)OCCSc1ccccc1
• InChI: InChI=1S/C19H16N2O4S/c22-17-9-18(25-6-7-26-14-4-2-1-3-5-14)15(8-16(17)19(23)24)13-10-20-12-21-11-13/h1-5,8-12,22H,6-7H2,(H,23,24)
• InChIKey: NHMDTAVRFNPRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-[2-(phenylsulfanyl)ethoxy]-5-(pyrimidin-5-yl)benzoic acid
• IUPAC传统名: 2-hydroxy-4-[2-(phenylsulfanyl)ethoxy]-5-(pyrimidin-5-yl)benzoic acid
• 别名: 2-hydroxy-4-[2-(phenylthio)ethoxy]-5-(5-pyrimidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.9991498
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2449116
• LogD (pH = 7.4): 0.23818046
• Log P: 3.7135596
• 摩尔折射率: 100.6099 cm^3
• 极化性: 39.417854 Å^3
• 极化表面积: 92.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.58
• 极化表面积: 92.54 Å^2
• 可自由旋转的化学键: 7