3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 642383
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc2c(=O)ccoc2cc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccc2c(c1)c(=O)cco2)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11(2)8-16-20-17(26-21-16)10-22(3)18(24)19-12-4-5-15-13(9-12)14(23)6-7-25-15/h4-7,9,11H,8,10H2,1-3H3,(H,19,24)
• InChIKey: DCHHUQYHFWYHQE-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-(4-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-methyl-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-oxochromen-6-yl)urea
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.54864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8031266
• LogD (pH = 7.4): 2.8031263
• Log P: 2.8031266
• 摩尔折射率: 97.5778 cm^3
• 极化性: 35.524586 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: 1.59
• LOG S: -3.16
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5