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

• ChemBase编号: 848207
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-2-23-10-8-20-17(23)12-22-9-7-16-15(11-22)18(21-24-16)13-3-5-14(19)6-4-13/h3-6,8,10H,2,7,9,11-12H2,1H3
• InChIKey: ZZTUWZMJQCWENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-1H-imidazole
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethylimidazole
• 别名: 3-(4-chlorophenyl)-5-[(1-ethyl-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): 1.9770505
• LogD (pH = 7.4): 2.8578303
• Log P: 2.90715
• 摩尔折射率: 95.4489 cm^3
• 极化性: 37.21525 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3