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

• ChemBase编号: 459867
• 分子式: C20H18F2N2O4
• 平均质量: 388.3647264
• 单一同位素质量: 388.12346351
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H18F2N2O4/c1-12-6-7-13(19(22)18(12)21)10-23-20(25)17-9-16(28-24-17)11-27-15-5-3-4-14(8-15)26-2/h3-9H,10-11H2,1-2H3,(H,23,25)
• InChIKey: MEUGHOGHPKPCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-difluoro-4-methylbenzyl)-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.063631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.650388
• LogD (pH = 7.4): 3.6503797
• Log P: 3.650388
• 摩尔折射率: 98.6062 cm^3
• 极化性: 36.451534 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.54
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6