5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 696708
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(onc1c1ccccc1)C1N(CCCn2nnnc2C)CCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-13-19-21-22-24(13)12-6-11-23-10-5-9-15(23)17-18-16(20-25-17)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3
• InChIKey: JQKSVQRTLVUXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1,2,3,4-tetrazole
• 别名: 5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10780732
• LogD (pH = 7.4): 1.6395391
• Log P: 2.2164686
• 摩尔折射率: 118.1129 cm^3
• 极化性: 35.754547 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.24
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6