2-{[(4-ethynylphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 639560
• 分子式: C19H21NOS
• 平均质量: 311.44114
• 单一同位素质量: 311.1343853
• SMILES: C(#C)c1ccc(CN(Cc2ccc(SC)cc2)CCO)cc1
• Canonical SMILES: OCCN(Cc1ccc(cc1)C#C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H21NOS/c1-3-16-4-6-17(7-5-16)14-20(12-13-21)15-18-8-10-19(22-2)11-9-18/h1,4-11,21H,12-15H2,2H3
• InChIKey: UVBPAWJJQOSRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-ethynylphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(4-ethynylphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{(4-ethynylbenzyl)[4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96488094
• LogD (pH = 7.4): 2.733042
• Log P: 3.7280662
• 摩尔折射率: 93.4368 cm^3
• 极化性: 36.934105 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.88
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8