5-(2,4-difluorophenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 359497
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H18F2N4O3/c1-3-24(10-12-8-21-23(2)9-12)18(25)16-7-14(27-22-16)11-26-17-5-4-13(19)6-15(17)20/h4-9H,3,10-11H2,1-2H3
• InChIKey: HCZCMOLPFCTBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3029015
• LogD (pH = 7.4): 2.302981
• Log P: 2.3029819
• 摩尔折射率: 105.6505 cm^3
• 极化性: 34.484856 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.19
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6