4-(4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 326732
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(noc1CC(C)C)CN(Cc1ccc(C#CC(O)(C)C)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-6-24(15-19-22-20(26-23-19)13-16(2)3)14-18-9-7-17(8-10-18)11-12-21(4,5)25/h7-10,16,25H,6,13-15H2,1-5H3
• InChIKey: DPZIXKKPCSBXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4600446
• LogD (pH = 7.4): 4.0369678
• Log P: 4.052623
• 摩尔折射率: 103.8107 cm^3
• 极化性: 39.923145 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.24
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9