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

• ChemBase编号: 748455
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)CCC)c1cc(c(cc1)F)F
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O/c1-2-7-25-9-6-22-18(25)12-24-8-5-17-14(11-24)19(23-26-17)13-3-4-15(20)16(21)10-13/h3-4,6,9-10H,2,5,7-8,11-12H2,1H3
• InChIKey: NIKYGGCXDZRTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 3-(3,4-difluorophenyl)-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): 2.3009021
• LogD (pH = 7.4): 3.074635
• Log P: 3.1110318
• 摩尔折射率: 95.6009 cm^3
• 极化性: 36.525253 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: 2.4
• LOG S: -2.85
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5