5-(4-acetylphenoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 582986
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H23N3O4/c1-14-5-4-10-23-20(14)11-15(2)24-22(27)21-12-19(29-25-21)13-28-18-8-6-17(7-9-18)16(3)26/h4-10,12,15H,11,13H2,1-3H3,(H,24,27)
• InChIKey: XWKOFYBAXDPZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.300462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4684076
• LogD (pH = 7.4): 2.5957696
• Log P: 2.59769
• 摩尔折射率: 108.5521 cm^3
• 极化性: 41.0012 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.08
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8