3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine

• ChemBase编号: 438296
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c12c(noc2CCN(C(=O)C2CN(CC2)C(C)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)C1CCN(C1)C(C)C
• InChI: InChI=1S/C20H24FN3O2/c1-13(2)23-9-7-14(11-23)20(25)24-10-8-18-16(12-24)19(22-26-18)15-5-3-4-6-17(15)21/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: FCFRIHNJALBUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidine
• IUPAC传统名: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrolidine
• 别名: 3-(2-fluorophenyl)-5-[(1-isopropylpyrrolidin-3-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0125884
• LogD (pH = 7.4): 0.23409355
• Log P: 2.3843956
• 摩尔折射率: 98.7307 cm^3
• 极化性: 38.451546 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3