1-tert-butyl-3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole

• ChemBase编号: 527170
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(noc2CCN(C(=O)c2cn(cc2)C(C)(C)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-21(2,3)25-11-8-14(12-25)20(26)24-10-9-18-16(13-24)19(23-27-18)15-6-4-5-7-17(15)22/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: WLUNYSOMEWNGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• IUPAC传统名: 1-tert-butyl-3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrole
• 别名: 5-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Log P: 3.6247423
• 摩尔折射率: 102.7236 cm^3
• 极化性: 39.136898 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6247423
• LogD (pH = 7.4): 3.6247423

Provided by Chembridge

• Log P: 2.51
• LOG S: -4.02
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0