2-methyl-4-{5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 380055
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(o1)C#CC(O)(C)C)c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-7-5-6-8-19(16)23-13-14-24(17(2)15-23)21(25)20-10-9-18(27-20)11-12-22(3,4)26/h5-10,17,26H,13-15H2,1-4H3
• InChIKey: GVKSAMDLCDZNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]carbonyl}-2-furyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.314917
• LogD (pH = 7.4): 3.3232603
• Log P: 3.323368
• 摩尔折射率: 104.7116 cm^3
• 极化性: 39.73671 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4