5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 328414
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-2-7-14(9-18-11)23-10-15-8-16(20-24-15)17(22)19-12-3-5-13(21)6-4-12/h2,7-9,12-13,21H,3-6,10H2,1H3,(H,19,22)/t12-,13-
• InChIKey: QYEXSBBPKIMRAX-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4022983
• LogD (pH = 7.4): 0.60756886
• Log P: 0.6110106
• 摩尔折射率: 87.1747 cm^3
• 极化性: 33.141872 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -4.14
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5