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

• ChemBase编号: 857859
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c12c(noc1CCN(C2)CCC(=O)NC1CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O2/c19-13-3-1-2-12(10-13)18-15-11-22(8-6-16(15)24-21-18)9-7-17(23)20-14-4-5-14/h1-3,10,14H,4-9,11H2,(H,20,23)
• InChIKey: QMEFNMKUSGPNQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.844007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7579002
• LogD (pH = 7.4): 1.0129898
• Log P: 1.7834479
• 摩尔折射率: 89.0349 cm^3
• 极化性: 34.692253 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5