N-[(3,5-difluorophenyl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 512440
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1cc(cc(c1)F)F
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H18F2N2O3/c1-12-3-4-13(2)19(5-12)26-11-17-9-18(24-27-17)20(25)23-10-14-6-15(21)8-16(22)7-14/h3-9H,10-11H2,1-2H3,(H,23,25)
• InChIKey: AMWISECZRQJORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3,5-difluorobenzyl)-5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.101341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3214808
• LogD (pH = 7.4): 4.321473
• Log P: 4.3214808
• 摩尔折射率: 97.1842 cm^3
• 极化性: 35.65044 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 4.59
• LOG S: -6.69
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6