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

• ChemBase编号: 418622
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(noc1CCN(C2)Cc1n(cnc1)CC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cn1cncc1CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)9-25-12-22-8-16(25)10-24-6-5-18-17(11-24)21(23-28-18)15-3-4-19-20(7-15)27-13-26-19/h3-4,7-8,12,14H,5-6,9-11,13H2,1-2H3
• InChIKey: NVOUCPMLHBBIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)imidazole
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3480725
• LogD (pH = 7.4): 2.5189247
• Log P: 2.6606688
• 摩尔折射率: 105.9571 cm^3
• 极化性: 41.496235 Å^3
• 极化表面积: 65.55 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.51
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5