N-[(2S)-1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 583890
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](NC(=O)C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H17F2N3O3/c1-9(20-10(2)23)17(24)22-6-5-15-12(8-22)16(21-25-15)11-3-4-13(18)14(19)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)/t9-/m0/s1
• InChIKey: QCIYFBRFXKCGRT-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-methyl-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.817612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0192306
• LogD (pH = 7.4): 1.0192163
• Log P: 1.0192311
• 摩尔折射率: 86.1058 cm^3
• 极化性: 33.115692 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.08
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3