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

• ChemBase编号: 530353
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-11-15(16(21-24-11)12-5-3-2-4-6-12)17(23)18-8-7-13-9-14(22)20-10-19-13/h2-6,9-10H,7-8H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: SDNKZNNRZPMYPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.05508
• LogD (pH = 7.4): 2.0550642
• Log P: 2.0550842
• 摩尔折射率: 89.1375 cm^3
• 极化性: 33.967346 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.34
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5