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

• ChemBase编号: 527943
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)NCc1n(cnc1)CCOC)c(c2)C
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H22N4O4/c1-12-7-18(24)27-17-6-13(2)16(8-15(12)17)22-19(25)21-10-14-9-20-11-23(14)4-5-26-3/h6-9,11H,4-5,10H2,1-3H3,(H2,21,22,25)
• InChIKey: QPZZRDXKGFOCBQ-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-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.943439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95479095
• LogD (pH = 7.4): 1.3952918
• Log P: 1.4267213
• 摩尔折射率: 102.6933 cm^3
• 极化性: 37.90104 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.72
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6