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

• ChemBase编号: 426430
• 分子式: C17H21NOS2
• 平均质量: 319.48474
• 单一同位素质量: 319.1064563
• SMILES: c1(scc(C#CCO)c1)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1scc(c1)C#CCO)Cc1cscc1)C
• InChI: InChI=1S/C17H21NOS2/c1-3-14(2)18(10-16-6-8-20-12-16)11-17-9-15(13-21-17)5-4-7-19/h6,8-9,12-14,19H,3,7,10-11H2,1-2H3
• InChIKey: SHRMJAICUSDHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091497
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1612589
• LogD (pH = 7.4): 2.7784722
• Log P: 4.3348384
• 摩尔折射率: 89.3482 cm^3
• 极化性: 34.82562 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: 3.21
• LOG S: -3.27
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8