1-(4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 626788
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: C(=O)(c1ccc(CN(Cc2ccc(SC)cc2)CCO)cc1)C
• Canonical SMILES: OCCN(Cc1ccc(cc1)C(=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO2S/c1-15(22)18-7-3-16(4-8-18)13-20(11-12-21)14-17-5-9-19(23-2)10-6-17/h3-10,21H,11-14H2,1-2H3
• InChIKey: YBPRLJIBXRMCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenyl)ethanone
• 别名: 1-[4-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.471407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2088343
• LogD (pH = 7.4): 2.8174074
• Log P: 3.1348784
• 摩尔折射率: 98.6673 cm^3
• 极化性: 38.06358 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8