1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 609523
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc2[nH]c(=O)cc(c2cc1)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)10-24-11-20-8-15(24)9-21-19(26)22-14-4-5-16-13(3)6-18(25)23-17(16)7-14/h4-8,11-12H,9-10H2,1-3H3,(H,23,25)(H2,21,22,26)
• InChIKey: RMWQVYMGMOQSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(4-methyl-2-oxo-1H-quinolin-7-yl)-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.135477
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5431637
• LogD (pH = 7.4): 1.985859
• Log P: 2.0183613
• 摩尔折射率: 104.0834 cm^3
• 极化性: 37.70367 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5