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

• ChemBase编号: 683908
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCc1cc(no1)CC(C)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C19H24N4O4/c1-4-23-16-6-5-13(9-17(16)26-11-18(23)24)21-19(25)20-10-15-8-14(22-27-15)7-12(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: WQLOXRVVFVYIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.264848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6758394
• LogD (pH = 7.4): 1.6758417
• Log P: 1.6758423
• 摩尔折射率: 101.4261 cm^3
• 极化性: 37.772724 Å^3
• 极化表面积: 96.7 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: 2.52
• LOG S: -4.07
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6