3-(5-{[butyl(furan-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 377363
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: s1c(cc(C#CCO)c1)CN(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(Cc1scc(c1)C#CCO)Cc1ccco1
• InChI: InChI=1S/C17H21NO2S/c1-2-3-8-18(12-16-7-5-10-20-16)13-17-11-15(14-21-17)6-4-9-19/h5,7,10-11,14,19H,2-3,8-9,12-13H2,1H3
• InChIKey: FCEQPGHHHOXBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[butyl(furan-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[butyl(furan-2-ylmethyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[butyl(2-furylmethyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0914955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7955162
• LogD (pH = 7.4): 2.5522015
• Log P: 3.642637
• 摩尔折射率: 84.8155 cm^3
• 极化性: 33.041576 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.94
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 9