N-cyclopropyl-2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}acetamide

• ChemBase编号: 610998
• 分子式: C16H15F2N3O4
• 平均质量: 351.3048064
• 单一同位素质量: 351.10306242
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H15F2N3O4/c17-9-1-4-14(12(18)5-9)24-8-11-6-13(21-25-11)16(23)19-7-15(22)20-10-2-3-10/h1,4-6,10H,2-3,7-8H2,(H,19,23)(H,20,22)
• InChIKey: RJJRPZCXFPEBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[5-(2,4-difluorophenoxymethyl)-1,2-oxazol-3-yl]formamido}acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-5-[(2,4-difluorophenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.124435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93044597
• LogD (pH = 7.4): 0.9304388
• Log P: 0.930446
• 摩尔折射率: 82.5039 cm^3
• 极化性: 30.606434 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.08
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7