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

• ChemBase编号: 513827
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)CCCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3/c1-2-3-4-20-22-10-15(23-20)11-25-8-7-17-16(12-25)21(24-28-17)14-5-6-18-19(9-14)27-13-26-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,22,23)
• InChIKey: VGUIZIVVVKDYLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7843397
• LogD (pH = 7.4): 2.9498923
• Log P: 3.066898
• 摩尔折射率: 105.1861 cm^3
• 极化性: 41.49951 Å^3
• 极化表面积: 76.41 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: 1
• Log P: 3.19
• LOG S: -3.68
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4