N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 415509
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H18F2N2O3/c1-12-3-6-16(7-13(12)2)26-11-17-9-19(24-27-17)20(25)23-10-14-4-5-15(21)8-18(14)22/h3-9H,10-11H2,1-2H3,(H,23,25)
• InChIKey: DHEOJEFGDDOVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2,4-difluorobenzyl)-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.072689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3214808
• LogD (pH = 7.4): 4.3214726
• Log P: 4.3214808
• 摩尔折射率: 97.1842 cm^3
• 极化性: 35.649185 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: 4.54
• LOG S: -7.0
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6