N-[2-(2-chlorophenyl)ethyl]-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 554413
• 分子式: C19H15ClF2N2O3
• 平均质量: 392.7838064
• 单一同位素质量: 392.07392647
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C19H15ClF2N2O3/c20-15-4-2-1-3-12(15)7-8-23-19(25)17-10-14(27-24-17)11-26-18-6-5-13(21)9-16(18)22/h1-6,9-10H,7-8,11H2,(H,23,25)
• InChIKey: OVTPQULCACYMDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1873436
• LogD (pH = 7.4): 4.1873374
• Log P: 4.1873436
• 摩尔折射率: 96.6616 cm^3
• 极化性: 35.917248 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.5
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7