2-methyl-4-(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)but-3-yn-2-ol

• ChemBase编号: 545006
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,22)9-6-14-4-5-15(23-14)17-19-16(20-24-17)12-13-7-10-21(3)11-8-13/h4-5,13,22H,7-8,10-12H2,1-3H3
• InChIKey: FNSVGOMPFLOBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-furyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0689095
• LogD (pH = 7.4): 0.64062655
• Log P: 2.0997512
• 摩尔折射率: 100.4747 cm^3
• 极化性: 34.945385 Å^3
• 极化表面积: 75.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.66
• 极化表面积: 75.53 Å^2
• 可自由旋转的化学键: 5