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

• ChemBase编号: 611238
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c12c(noc1CCN(C2)CCc1nnn[nH]1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)CCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-3-7-16(8-4-1)21(17-9-5-2-6-10-17)22-18-15-28(13-11-19(18)29-25-22)14-12-20-23-26-27-24-20/h1-10,21H,11-15H2,(H,23,24,26,27)
• InChIKey: JXARMUGJEVDJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.674082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93649465
• LogD (pH = 7.4): 1.1150839
• Log P: 0.98087573
• 摩尔折射率: 114.2227 cm^3
• 极化性: 41.754097 Å^3
• 极化表面积: 83.73 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: 2.74
• LOG S: -3.35
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6