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

• ChemBase编号: 424556
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O3/c1-12-9-13(2)21-19(24-3)15(12)11-20-18(23)16-10-17(25-22-16)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,20,23)
• InChIKey: QPLUNGXQYBABEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.981189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.927035
• LogD (pH = 7.4): 2.9532175
• Log P: 2.953563
• 摩尔折射率: 94.9819 cm^3
• 极化性: 36.691154 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.74
• LOG S: -4.0
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5