2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}benzoic acid

• ChemBase编号: 560381
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: C(=O)(c1c(CN(Cc2ccc(SC)cc2)CCO)cccc1)O
• Canonical SMILES: OCCN(Cc1ccccc1C(=O)O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21NO3S/c1-23-16-8-6-14(7-9-16)12-19(10-11-20)13-15-4-2-3-5-17(15)18(21)22/h2-9,20H,10-13H2,1H3,(H,21,22)
• InChIKey: SYWYXACRCTVGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}benzoic acid
• 别名: 2-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.285615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50611526
• LogD (pH = 7.4): 0.4804385
• Log P: 0.506815
• 摩尔折射率: 95.5207 cm^3
• 极化性: 36.633526 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: 3.18
• LOG S: -4.33
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8