N-[phenyl(pyridin-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 713542
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-13(2)17-12-16(22-24-17)19(23)21-18(14-8-4-3-5-9-14)15-10-6-7-11-20-15/h3-13,18H,1-2H3,(H,21,23)
• InChIKey: JOMBOCPEBZNFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-2-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[phenyl(pyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[phenyl(2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.345665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4036844
• LogD (pH = 7.4): 3.4096355
• Log P: 3.4097164
• 摩尔折射率: 91.5398 cm^3
• 极化性: 34.72278 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.54
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5