N-[(6-methylpyridin-2-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 373461
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1onc(c1)C(c1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-13-7-6-10-16(21-13)12-20-19(23)18-11-17(22-24-18)14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,23)
• InChIKey: BSPWFUNKNKKDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-3-(1-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.308839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.474105
• LogD (pH = 7.4): 2.559196
• Log P: 2.5604477
• 摩尔折射率: 91.7655 cm^3
• 极化性: 34.647007 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: 3.08
• LOG S: -5.55
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5