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

• ChemBase编号: 729744
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: n1c(onc1CNC(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C1OCCC1
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H20N4O5/c1-10-7-17(24)27-15-6-11(2)13(8-12(10)15)21-19(25)20-9-16-22-18(28-23-16)14-4-3-5-26-14/h6-8,14H,3-5,9H2,1-2H3,(H2,20,21,25)
• InChIKey: QLKMAVPPVNFDFZ-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-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.928743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3391213
• LogD (pH = 7.4): 2.339121
• Log P: 2.3391213
• 摩尔折射率: 102.228 cm^3
• 极化性: 37.459484 Å^3
• 极化表面积: 115.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.01
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 4