3-(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 733083
• 分子式: C21H23NOS
• 平均质量: 337.47842
• 单一同位素质量: 337.15003536
• SMILES: s1c(ccc1C#CCO)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(s1)C#CCO)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H23NOS/c1-3-18(2)22(15-7-11-19-9-5-4-6-10-19)17-21-14-13-20(24-21)12-8-16-23/h4-6,9-10,13-14,18,23H,3,15-17H2,1-2H3
• InChIKey: CXIXVSXRFFLBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(3-phenylprop-2-yn-1-yl)(sec-butyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[sec-butyl(3-phenylprop-2-yn-1-yl)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): 2.5045562
• LogD (pH = 7.4): 4.278569
• Log P: 5.1606803
• 摩尔折射率: 97.6584 cm^3
• 极化性: 38.78255 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.66
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 9