5-(2,6-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 423587
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1c(F)cccc1F)Cc1ccncc1
• InChI: InChI=1S/C19H17F2N3O3/c1-2-24(11-13-6-8-22-9-7-13)19(25)17-10-14(27-23-17)12-26-18-15(20)4-3-5-16(18)21/h3-10H,2,11-12H2,1H3
• InChIKey: LKNMQACJCJAIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-ethyl-N-(4-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.547849
• LogD (pH = 7.4): 2.65583
• Log P: 2.6574495
• 摩尔折射率: 94.5902 cm^3
• 极化性: 34.951523 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.93
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6