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

• ChemBase编号: 821072
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C20H18F2N2O3/c1-13-3-5-14(6-4-13)11-24(2)20(25)18-10-16(27-23-18)12-26-19-8-7-15(21)9-17(19)22/h3-10H,11-12H2,1-2H3
• InChIKey: XFLPJQVSPCKANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0317354
• LogD (pH = 7.4): 4.0317354
• Log P: 4.0317354
• 摩尔折射率: 97.0397 cm^3
• 极化性: 35.72301 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6