4-(5-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 709160
• 分子式: C28H32N2OS
• 平均质量: 444.63148
• 单一同位素质量: 444.22353465
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C1(CNCc2ccc(s2)C#CC(O)(C)C)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H32N2OS/c1-27(2,31)16-15-25-13-14-26(32-25)19-29-21-28(17-23-11-7-8-12-24(23)18-28)30(3)20-22-9-5-4-6-10-22/h4-14,29,31H,17-21H2,1-3H3
• InChIKey: PLWNLZXSXQYIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)amino]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.136187
• LogD (pH = 7.4): 3.6120315
• Log P: 5.7602377
• 摩尔折射率: 132.3535 cm^3
• 极化性: 51.98709 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.31
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 9