5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 428982
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(F)cccc1F)CCn1cccn1
• InChI: InChI=1S/C18H18F2N4O3/c1-2-23(9-10-24-8-4-7-21-24)18(25)16-11-13(27-22-16)12-26-17-14(19)5-3-6-15(17)20/h3-8,11H,2,9-10,12H2,1H3
• InChIKey: VKOVBORJSNANPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3800972
• LogD (pH = 7.4): 2.380228
• Log P: 2.3802297
• 摩尔折射率: 105.1269 cm^3
• 极化性: 34.56292 Å^3
• 极化表面积: 73.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.35
• 极化表面积: 73.39 Å^2