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

• ChemBase编号: 526170
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c12c(noc1CCN(C2)CC(=O)NC1CC1)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O2/c18-14-4-2-1-3-12(14)17-13-9-21(8-7-15(13)23-20-17)10-16(22)19-11-5-6-11/h1-4,11H,5-10H2,(H,19,22)
• InChIKey: OEEOJPUNVVTSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• 别名: N-cyclopropyl-2-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.344949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7242478
• LogD (pH = 7.4): 1.5165919
• Log P: 1.5464351
• 摩尔折射率: 84.3355 cm^3
• 极化性: 32.860638 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4