5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 635527
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(noc1CN(C(=O)c1oc(C#CC(O)(C)C)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-20(2,25)12-11-15-9-10-16(26-15)19(24)23(3)13-17-21-18(22-27-17)14-7-5-4-6-8-14/h4-10,25H,13H2,1-3H3
• InChIKey: ICLGIOOLMXCFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.5838585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4171274
• LogD (pH = 7.4): 2.4171271
• Log P: 2.4171274
• 摩尔折射率: 108.6698 cm^3
• 极化性: 37.448833 Å^3
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 6