3-(5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 842682
• 分子式: C19H21NOS2
• 平均质量: 343.50614
• 单一同位素质量: 343.1064563
• SMILES: N(C1CC1)(Cc1sc(C#CCO)cc1)Cc1ccc(SC)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H21NOS2/c1-22-17-8-4-15(5-9-17)13-20(16-6-7-16)14-19-11-10-18(23-19)3-2-12-21/h4-5,8-11,16,21H,6-7,12-14H2,1H3
• InChIKey: FUAYABWSVVCCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[cyclopropyl({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-[5-({cyclopropyl[4-(methylthio)benzyl]amino}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.782315
• LogD (pH = 7.4): 3.5549078
• Log P: 4.4847126
• 摩尔折射率: 98.3052 cm^3
• 极化性: 38.505 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.36
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8