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

• ChemBase编号: 499711
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C16H21N3O4/c1-11(9-20)5-6-17-16(21)15-7-14(23-19-15)10-22-13-4-3-12(2)18-8-13/h3-4,7-8,11,20H,5-6,9-10H2,1-2H3,(H,17,21)/t11-/m1/s1
• InChIKey: JLMJKFHUAVZCBV-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(3R)-4-hydroxy-3-methylbutyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1801605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2419395
• LogD (pH = 7.4): 0.44720852
• Log P: 0.45065185
• 摩尔折射率: 84.7649 cm^3
• 极化性: 32.025627 Å^3
• 极化表面积: 97.48 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: 2
• Log P: -0.07
• LOG S: -2.78
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8