2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-imidazole

• ChemBase编号: 346530
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H21FN4O/c1-13(2)24-9-7-21-18(24)12-23-8-6-17-16(11-23)19(22-25-17)14-4-3-5-15(20)10-14/h3-5,7,9-10,13H,6,8,11-12H2,1-2H3
• InChIKey: HMXYQEATBKIXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-imidazole
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-isopropylimidazole
• 别名: 3-(3-fluorophenyl)-5-[(1-isopropyl-1H-imidazol-2-yl)methyl]-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): 1.9320195
• LogD (pH = 7.4): 2.8136451
• Log P: 2.8623824
• 摩尔折射率: 95.2793 cm^3
• 极化性: 36.84434 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.38
• LOG S: -2.71
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4