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

• ChemBase编号: 726531
• 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)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1c(F)cccc1F)Cc1cccnc1
• InChI: InChI=1S/C19H17F2N3O3/c1-12(8-13-4-3-7-22-10-13)23-19(25)17-9-14(27-24-17)11-26-18-15(20)5-2-6-16(18)21/h2-7,9-10,12H,8,11H2,1H3,(H,23,25)
• InChIKey: MCSXVVHJDHPIDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6916537
• LogD (pH = 7.4): 2.780897
• Log P: 2.7822018
• 摩尔折射率: 94.1187 cm^3
• 极化性: 34.953583 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.32
• LOG S: -5.01
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7