4-[5-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 458493
• 分子式: C21H25NO2S
• 平均质量: 355.4937
• 单一同位素质量: 355.16060005
• SMILES: N(C1CC1)(Cc1c(OC)cccc1)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25NO2S/c1-21(2,23)13-12-18-10-11-19(25-18)15-22(17-8-9-17)14-16-6-4-5-7-20(16)24-3/h4-7,10-11,17,23H,8-9,14-15H2,1-3H3
• InChIKey: QQWWOUCFAKWKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[cyclopropyl(2-methoxybenzyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2149155
• LogD (pH = 7.4): 3.9201648
• Log P: 4.3959756
• 摩尔折射率: 101.0665 cm^3
• 极化性: 39.819016 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.5
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8