3,3-diethyl-1-[4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]urea

• ChemBase编号: 724723
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(Nc1ccc(c2cc3NC(=O)COc3cc2)cc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1ccc2c(c1)NC(=O)CO2)CC
• InChI: InChI=1S/C19H21N3O3/c1-3-22(4-2)19(24)20-15-8-5-13(6-9-15)14-7-10-17-16(11-14)21-18(23)12-25-17/h5-11H,3-4,12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: KTQZWHBAFABWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-[4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]urea
• IUPAC传统名: 3,3-diethyl-1-[4-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)phenyl]urea
• 别名: N,N-diethyl-N'-[4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.551357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4669719
• LogD (pH = 7.4): 2.466943
• Log P: 2.466972
• 摩尔折射率: 98.7916 cm^3
• 极化性: 37.63254 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4