N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 337073
• 分子式: C14H12F2N2O2
• 平均质量: 278.2540864
• 单一同位素质量: 278.08668407
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2ncoc2C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1ncoc1C)F
• InChI: InChI=1S/C14H12F2N2O2/c1-8-12(17-7-20-8)13(19)18-14(4-5-14)10-6-9(15)2-3-11(10)16/h2-3,6-7H,4-5H2,1H3,(H,18,19)
• InChIKey: YIUZMUNFXPKRPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.909201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9740754
• LogD (pH = 7.4): 1.9740742
• Log P: 1.9740754
• 摩尔折射率: 67.6664 cm^3
• 极化性: 24.820156 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.41
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3