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

• ChemBase编号: 315659
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C20H19N3O2/c1-13-6-5-11-21-18(13)19(15-9-10-15)22-20(24)16-12-17(25-23-16)14-7-3-2-4-8-14/h2-8,11-12,15,19H,9-10H2,1H3,(H,22,24)
• InChIKey: PVPMEFKOTFGCHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.729601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.413038
• LogD (pH = 7.4): 3.458792
• Log P: 3.4594119
• 摩尔折射率: 94.7788 cm^3
• 极化性: 37.206722 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: 2.4
• LOG S: -2.38
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5