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

• ChemBase编号: 502580
• 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(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H18F2N4O3/c1-11-12(9-24(3)21-11)8-23(2)18(25)16-7-14(27-22-16)10-26-17-5-4-13(19)6-15(17)20/h4-7,9H,8,10H2,1-3H3
• InChIKey: KKIYWOXDRGDPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0768385
• LogD (pH = 7.4): 2.0775352
• Log P: 2.0775442
• 摩尔折射率: 105.4934 cm^3
• 极化性: 34.41078 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -5.1
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6