N-cyclopropyl-5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 409876
• 分子式: C14H12F2N2O3
• 平均质量: 294.2534864
• 单一同位素质量: 294.08159869
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C14H12F2N2O3/c15-8-1-4-13(11(16)5-8)20-7-10-6-12(18-21-10)14(19)17-9-2-3-9/h1,4-6,9H,2-3,7H2,(H,17,19)
• InChIKey: MQSOOYZIGPLCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0357292
• LogD (pH = 7.4): 2.0357244
• Log P: 2.0357292
• 摩尔折射率: 69.7004 cm^3
• 极化性: 25.645523 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.51
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5