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

• ChemBase编号: 583184
• 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)c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O2/c18-12-3-1-2-11(8-12)17-14-9-21(7-6-15(14)23-20-17)10-16(22)19-13-4-5-13/h1-3,8,13H,4-7,9-10H2,(H,19,22)
• InChIKey: BHULBHQLCMGUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.296926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4549056
• LogD (pH = 7.4): 1.4882573
• Log P: 1.5464351
• 摩尔折射率: 84.3355 cm^3
• 极化性: 32.85489 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: 1.46
• LOG S: -2.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4