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

• ChemBase编号: 647256
• 分子式: C18H23NOS2
• 平均质量: 333.51132
• 单一同位素质量: 333.12210636
• SMILES: c1(c(ccs1)C)CN(Cc1sc(C#CCO)cc1)CC(C)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C18H23NOS2/c1-14(2)11-19(13-18-15(3)8-10-21-18)12-17-7-6-16(22-17)5-4-9-20/h6-8,10,14,20H,9,11-13H2,1-3H3
• InChIKey: PJRZIDXSROUZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-[5-({isobutyl[(3-methyl-2-thienyl)methyl]amino}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009592
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7071583
• LogD (pH = 7.4): 3.074489
• Log P: 5.061537
• 摩尔折射率: 94.0104 cm^3
• 极化性: 36.595764 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.83
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8