2-hydroxy-5-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)benzoic acid

• ChemBase编号: 624772
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCCSc1ccccc1)C)O
• Canonical SMILES: CN(Cc1ccc(c(c1)C(=O)O)O)CCCSc1ccccc1
• InChI: InChI=1S/C18H21NO3S/c1-19(10-5-11-23-15-6-3-2-4-7-15)13-14-8-9-17(20)16(12-14)18(21)22/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
• InChIKey: GUBJHWMOFIXDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)benzoic acid
• 别名: 2-hydroxy-5-({methyl[3-(phenylthio)propyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.3598707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5736728
• LogD (pH = 7.4): 1.5641701
• Log P: 1.5735781
• 摩尔折射率: 95.6003 cm^3
• 极化性: 36.6251 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.32
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8