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

• ChemBase编号: 622218
• 分子式: C17H19NOS2
• 平均质量: 317.46886
• 单一同位素质量: 317.09080623
• SMILES: s1c(ccc1C)CN(Cc1scc(C#CCO)c1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C17H19NOS2/c1-3-8-18(11-16-7-6-14(2)21-16)12-17-10-15(13-20-17)5-4-9-19/h3,6-7,10,13,19H,1,8-9,11-12H2,2H3
• InChIKey: ZPEREBKYGJUKOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9516273
• LogD (pH = 7.4): 3.7251682
• Log P: 4.5484834
• 摩尔折射率: 89.6599 cm^3
• 极化性: 34.506172 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: 3.12
• LOG S: -3.17
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8