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

• ChemBase编号: 344277
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c12c(noc1CCN(C2)CCCn1nnnc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CCCn1cnnn1)CC2
• InChI: InChI=1S/C22H22N6O/c1-2-5-17(6-3-1)18-7-9-19(10-8-18)22-20-15-27(14-11-21(20)29-24-22)12-4-13-28-16-23-25-26-28/h1-3,5-10,16H,4,11-15H2
• InChIKey: XZYCLGXSEXYCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{3-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrazole
• 别名: 3-biphenyl-4-yl-5-[3-(1H-tetrazol-1-yl)propyl]-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): 0.29495856
• LogD (pH = 7.4): 2.0690942
• Log P: 2.9318237
• 摩尔折射率: 125.6716 cm^3
• 极化性: 44.579334 Å^3
• 极化表面积: 72.87 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: 2.91
• LOG S: -3.5
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6