2-methyl-4-[5-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 817558
• 分子式: C17H21NOS2
• 平均质量: 319.48474
• 单一同位素质量: 319.1064563
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H21NOS2/c1-13(16-6-5-11-20-16)18(4)12-15-8-7-14(21-15)9-10-17(2,3)19/h5-8,11,13,19H,12H2,1-4H3
• InChIKey: LBKBEUHNUWOIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({methyl[1-(2-thienyl)ethyl]amino}methyl)-2-thienyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649412
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5297362
• LogD (pH = 7.4): 3.2783072
• Log P: 4.4175386
• 摩尔折射率: 88.7008 cm^3
• 极化性: 34.83837 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.97
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6