3,5-difluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 365387
• 分子式: C17H13F2N3O2
• 平均质量: 329.3008264
• 单一同位素质量: 329.09758311
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H13F2N3O2/c1-22(17(23)16-14(19)7-12(18)9-20-16)10-13-8-15(21-24-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: QTCINGCSMFFSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7669148
• LogD (pH = 7.4): 2.7669153
• Log P: 2.7669153
• 摩尔折射率: 83.53 cm^3
• 极化性: 31.855553 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4