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

• ChemBase编号: 354991
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(noc1CC(C)C)CN(Cc1scc(C#CCO)c1)CC
• Canonical SMILES: CCN(Cc1scc(c1)C#CCO)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-4-20(10-15-9-14(12-23-15)6-5-7-21)11-16-18-17(22-19-16)8-13(2)3/h9,12-13,21H,4,7-8,10-11H2,1-3H3
• InChIKey: VMBPHIYCIHVPFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8787153
• LogD (pH = 7.4): 3.3858392
• Log P: 3.398285
• 摩尔折射率: 91.6436 cm^3
• 极化性: 34.913826 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: 2.04
• LOG S: -2.37
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9