N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 737854
• 分子式: C16H16F2N2O2
• 平均质量: 306.3072464
• 单一同位素质量: 306.1179842
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2noc(c2)C(C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1noc(c1)C(C)C)F
• InChI: InChI=1S/C16H16F2N2O2/c1-9(2)14-8-13(20-22-14)15(21)19-16(5-6-16)11-7-10(17)3-4-12(11)18/h3-4,7-9H,5-6H2,1-2H3,(H,19,21)
• InChIKey: PWGIMXODUHKNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.498964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2842247
• LogD (pH = 7.4): 3.2842216
• Log P: 3.2842247
• 摩尔折射率: 77.3946 cm^3
• 极化性: 28.454689 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4