3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 386678
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc2C(=O)OCc2cc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccc2c(c1)C(=O)OC2)C)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)6-14-19-15(25-20-14)8-21(3)17(23)18-12-5-4-11-9-24-16(22)13(11)7-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,23)
• InChIKey: YYDPHDCUQADNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.954721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5188546
• LogD (pH = 7.4): 2.5188534
• Log P: 2.5188546
• 摩尔折射率: 92.9276 cm^3
• 极化性: 33.947647 Å^3
• 极化表面积: 97.56 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: 1.2
• LOG S: -2.74
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5