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

• ChemBase编号: 859588
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCc1n(cnc1)CC(C)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H25N5O3/c1-4-24-16-6-5-14(7-17(16)27-11-18(24)25)22-19(26)21-9-15-8-20-12-23(15)10-13(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H2,21,22,26)
• InChIKey: VFBAKUJWVHWLAR-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-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[(1-isobutyl-1H-imidazol-5-yl)methyl]urea

理论计算性质

JChem

• 极化性: 38.57611 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.269533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6221147
• LogD (pH = 7.4): 1.0648103
• Log P: 1.0973123
• 摩尔折射率: 103.2118 cm^3

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.42