N-(4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}phenyl)acetamide

• ChemBase编号: 363149
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(Nc1ccc(CN(Cc2ccc(SC)cc2)CCO)cc1)C
• Canonical SMILES: OCCN(Cc1ccc(cc1)SC)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H24N2O2S/c1-15(23)20-18-7-3-16(4-8-18)13-21(11-12-22)14-17-5-9-19(24-2)10-6-17/h3-10,22H,11-14H2,1-2H3,(H,20,23)
• InChIKey: XQOCEWIWAZSNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08942874
• LogD (pH = 7.4): 1.8606919
• Log P: 2.8149412
• 摩尔折射率: 103.1275 cm^3
• 极化性: 39.198307 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.75
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8