1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 682782
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: n1c(onc1CCOC)CNC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: COCCc1noc(n1)CNC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C18H20N4O5/c1-10-7-17(23)26-14-6-11(2)13(8-12(10)14)20-18(24)19-9-16-21-15(22-27-16)4-5-25-3/h6-8H,4-5,9H2,1-3H3,(H2,19,20,24)
• InChIKey: OQKQMFSWXMQTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.9249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9801165
• LogD (pH = 7.4): 1.9801164
• Log P: 1.9801165
• 摩尔折射率: 99.6411 cm^3
• 极化性: 36.270573 Å^3
• 极化表面积: 115.58 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: 7
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 6