1-benzyl-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 393498
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(noc1CCN(C2)Cc1n(nnn1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1nnnc1CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-3-7-16(8-4-1)13-27-20(22-24-25-27)15-26-12-11-19-18(14-26)21(23-28-19)17-9-5-2-6-10-17/h1-10H,11-15H2
• InChIKey: QSZDLAJOKNFGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-benzyl-5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,3,4-tetrazole
• 别名: 5-[(1-benzyl-1H-tetrazol-5-yl)methyl]-3-phenyl-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): 2.492854
• LogD (pH = 7.4): 2.9351194
• Log P: 2.9450305
• 摩尔折射率: 120.1332 cm^3
• 极化性: 41.35732 Å^3
• 极化表面积: 72.87 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: 2.57
• LOG S: -3.1
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5