5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 714110
• 分子式: C17H18F2N2O5
• 平均质量: 368.3320264
• 单一同位素质量: 368.11837813
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(F)cccc1F)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H18F2N2O5/c1-2-21(14-8-24-9-15(14)22)17(23)13-6-10(26-20-13)7-25-16-11(18)4-3-5-12(16)19/h3-6,14-15,22H,2,7-9H2,1H3/t14-,15-/m0/s1
• InChIKey: YPTIJEFZDNADQD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]isoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.72576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3615805
• LogD (pH = 7.4): 1.3615803
• Log P: 1.3615805
• 摩尔折射率: 86.8417 cm^3
• 极化性: 32.54426 Å^3
• 极化表面积: 85.03 Å^2