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

• ChemBase编号: 334192
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12[nH]c(=O)cc(c1ccc(c2)NC(=O)NCc1noc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc2c(c1)[nH]c(=O)cc2C)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)6-15-8-14(23-26-15)10-20-19(25)21-13-4-5-16-12(3)7-18(24)22-17(16)9-13/h4-5,7-9,11H,6,10H2,1-3H3,(H,22,24)(H2,20,21,25)
• InChIKey: DLSYRYGWSJNFBZ-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-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(4-methyl-2-oxo-1H-quinolin-7-yl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.134288
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6485386
• LogD (pH = 7.4): 2.648539
• Log P: 2.6485398
• 摩尔折射率: 102.3533 cm^3
• 极化性: 36.89086 Å^3
• 极化表面积: 96.26 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: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 5