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

• ChemBase编号: 530561
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H22N4O4/c1-9(2)17-22-23-18(27-17)12(5)20-19(25)21-14-8-13-10(3)7-16(24)26-15(13)6-11(14)4/h6-9,12H,1-5H3,(H2,20,21,25)
• InChIKey: ODIBKULXINZREL-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-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.900634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4384468
• LogD (pH = 7.4): 2.4384468
• Log P: 2.438447
• 摩尔折射率: 102.3094 cm^3
• 极化性: 37.36632 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.23
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 4