1-[3-(1,3-oxazol-5-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 709703
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(c3ocnc3)ccc2)CCCO1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnco1)NCCN1CCCOC1=O
• InChI: InChI=1S/C16H18N4O4/c21-15(18-5-7-20-6-2-8-23-16(20)22)19-13-4-1-3-12(9-13)14-10-17-11-24-14/h1,3-4,9-11H,2,5-8H2,(H2,18,19,21)
• InChIKey: XOURIWPTUQOERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,3-oxazol-5-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[3-(1,3-oxazol-5-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[3-(1,3-oxazol-5-yl)phenyl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.314628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36346355
• LogD (pH = 7.4): 0.3634688
• Log P: 0.3634694
• 摩尔折射率: 87.0278 cm^3
• 极化性: 33.690903 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.34
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5