N-[(2,6-difluoro-3-methylphenyl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 659995
• 分子式: C14H14F2N2O2
• 平均质量: 280.2699664
• 单一同位素质量: 280.10233414
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C14H14F2N2O2/c1-7-4-5-11(15)10(12(7)16)6-17-14(19)13-8(2)18-9(3)20-13/h4-5H,6H2,1-3H3,(H,17,19)
• InChIKey: NGDMFCRCOJDOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.409426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6871866
• LogD (pH = 7.4): 1.6871504
• Log P: 1.6871879
• 摩尔折射率: 69.7388 cm^3
• 极化性: 25.379522 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.6
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3