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

• ChemBase编号: 637254
• 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)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O/c1-2-8-24-10-7-21-18(24)13-23-9-6-17-16(12-23)19(22-25-17)14-4-3-5-15(20)11-14/h3-5,7,10-11H,2,6,8-9,12-13H2,1H3
• InChIKey: JRCDFRADYXAZRA-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-propyl-1H-imidazole
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 3-(3-fluorophenyl)-5-[(1-propyl-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): 2.098044
• LogD (pH = 7.4): 2.925885
• Log P: 2.9683297
• 摩尔折射率: 95.3845 cm^3
• 极化性: 36.844547 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.86
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5