N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 541208
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C16H14N4O3/c21-15-8-12(18-10-19-15)6-7-17-16(22)14-9-13(20-23-14)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,22)(H,18,19,21)
• InChIKey: FNDHKTUEUWVTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-phenylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.429182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54104215
• LogD (pH = 7.4): 0.5375219
• Log P: 0.5411013
• 摩尔折射率: 84.9429 cm^3
• 极化性: 32.132324 Å^3
• 极化表面积: 96.59 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: 0.41
• LOG S: -1.81
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5