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

• ChemBase编号: 858604
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(onc1CCN(C(=O)Nc1cc2oc(=O)cc(c2cc1)C)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H22N4O4/c1-11(2)18-21-16(22-27-18)7-8-23(4)19(25)20-13-5-6-14-12(3)9-17(24)26-15(14)10-13/h5-6,9-11H,7-8H2,1-4H3,(H,20,25)
• InChIKey: UICCWBIPKHPMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1310976
• LogD (pH = 7.4): 3.1310968
• Log P: 3.1310978
• 摩尔折射率: 102.2446 cm^3
• 极化性: 37.4416 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: 2.27
• LOG S: -3.84
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5