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

• ChemBase编号: 445096
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c12c(noc1CCN(C2)Cc1nnc(o1)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c1-2-21-25-26-22(29-21)16-28-14-13-20-19(15-28)24(27-30-20)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,23H,2,13-16H2,1H3
• InChIKey: DUMRTACIYXIEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-ethyl-1,3,4-oxadiazole
• 别名: 3-(diphenylmethyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8680015
• LogD (pH = 7.4): 3.2477453
• Log P: 3.2555563
• 摩尔折射率: 117.2559 cm^3
• 极化性: 43.637455 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.42
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6