N-[2-(3-chlorophenyl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 590977
• 分子式: C19H15ClF2N2O3
• 平均质量: 392.7838064
• 单一同位素质量: 392.07392647
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C19H15ClF2N2O3/c20-13-4-1-3-12(9-13)7-8-23-19(25)17-10-14(27-24-17)11-26-18-15(21)5-2-6-16(18)22/h1-6,9-10H,7-8,11H2,(H,23,25)
• InChIKey: FQYDNTNOPJDAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176533
• 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: 35.91543 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: 4.22
• LOG S: -6.61
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7