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

• ChemBase编号: 715076
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2oc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)16-20-17(26-21-16)14-6-5-11-22(14)18(23)15-8-7-13(25-15)9-10-19(3,4)24/h7-8,12,14,24H,5-6,11H2,1-4H3
• InChIKey: VYTURNPMYRECBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3092043
• LogD (pH = 7.4): 2.309204
• Log P: 2.3092043
• 摩尔折射率: 94.3708 cm^3
• 极化性: 35.62568 Å^3
• 极化表面积: 92.6 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: 0.66
• LOG S: -2.37
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5