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

• ChemBase编号: 326928
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12c(noc1CCN(C2)CCCn1nnnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CCCn1cnnn1)CC2)c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)23-20-16-28(15-12-21(20)30-25-23)13-7-14-29-17-24-26-27-29/h1-6,8-11,17,22H,7,12-16H2
• InChIKey: CCZQUJQOJUDFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(diphenylmethyl)-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-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrazole
• 别名: 3-(diphenylmethyl)-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): 0.70107603
• LogD (pH = 7.4): 2.4098103
• Log P: 2.894023
• 摩尔折射率: 129.7541 cm^3
• 极化性: 43.594772 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.86
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7