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

• ChemBase编号: 760129
• 分子式: C21H25NOS
• 平均质量: 339.4943
• 单一同位素质量: 339.16568543
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25NOS/c1-5-14-22(15-18-9-7-6-8-17(18)2)16-20-11-10-19(24-20)12-13-21(3,4)23/h5-11,23H,1,14-16H2,2-4H3
• InChIKey: HBICABUKLWDNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7749667
• LogD (pH = 7.4): 4.546858
• Log P: 5.3327537
• 摩尔折射率: 101.596 cm^3
• 极化性: 39.576584 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: 4.13
• LOG S: -4.2
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8