5-(2,4-difluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 775467
• 分子式: C16H18F2N2O4
• 平均质量: 340.3219264
• 单一同位素质量: 340.12346351
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C16H18F2N2O4/c1-10(8-21)4-5-19-16(22)14-7-12(24-20-14)9-23-15-3-2-11(17)6-13(15)18/h2-3,6-7,10,21H,4-5,8-9H2,1H3,(H,19,22)/t10-/m1/s1
• InChIKey: VZMYDAUBRQVAIY-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(3R)-4-hydroxy-3-methylbutyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.180158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8223579
• LogD (pH = 7.4): 1.8223516
• Log P: 1.822358
• 摩尔折射率: 82.7631 cm^3
• 极化性: 30.663462 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.28
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8