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

• ChemBase编号: 612222
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NCC1ON=C(C1)CC)cc2
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C15H18N4O4/c1-2-9-5-11(23-19-9)7-16-15(21)17-10-3-4-12-13(6-10)22-8-14(20)18-12/h3-4,6,11H,2,5,7-8H2,1H3,(H,18,20)(H2,16,17,21)
• InChIKey: VKRBWNNGPQXMBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662211
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.899006
• LogD (pH = 7.4): 0.9032181
• Log P: 0.90329486
• 摩尔折射率: 84.2287 cm^3
• 极化性: 31.16248 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.02
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4