1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 367563
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1nnnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C22H20N6O2/c29-20(14-28-15-23-25-26-28)27-12-11-19-18(13-27)22(24-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,21H,11-14H2
• InChIKey: SUVZIXJSUMZBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-(diphenylmethyl)-5-(1H-tetrazol-1-ylacetyl)-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): 1.933811
• LogD (pH = 7.4): 1.9338114
• Log P: 1.9338114
• 摩尔折射率: 124.5698 cm^3
• 极化性: 41.60978 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.57
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5