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

• ChemBase编号: 853064
• 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(CCc1ncccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H17F2N3O3/c1-24(10-8-13-5-2-3-9-22-13)19(25)17-11-14(27-23-17)12-26-18-15(20)6-4-7-16(18)21/h2-7,9,11H,8,10,12H2,1H3
• InChIKey: CUBCWQUWYCLRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5751534
• LogD (pH = 7.4): 2.6185417
• Log P: 2.619126
• 摩尔折射率: 94.0188 cm^3
• 极化性: 34.954044 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: 0.61
• LOG S: -1.14
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7