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

• ChemBase编号: 586296
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(noc1CCN(C2)CCCn1nnnc1C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nnnn1CCCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-15-22-24-25-27(15)12-5-11-26-13-10-20-19(14-26)21(23-28-20)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-14H2,1H3
• InChIKey: CSGQUQKWJZITBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-{3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrazole
• 别名: 5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-(1-naphthyl)-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): -0.3954835
• LogD (pH = 7.4): 1.3694038
• Log P: 2.3971398
• 摩尔折射率: 121.4263 cm^3
• 极化性: 42.893135 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: 2.21
• LOG S: -2.81
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5