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

• ChemBase编号: 575939
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-11-9-15(23)21-17(20-11)19-8-7-18-16(24)13-10-14(25-22-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,24)(H2,19,20,21,23)
• InChIKey: ONWQYMORFVTGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 9.101867
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8631319
• LogD (pH = 7.4): 0.8799523
• Log P: 0.8878787
• 摩尔折射率: 92.89 cm^3
• 极化性: 35.119095 Å^3
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 6