N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 395295
• 分子式: C13H20N8O3
• 平均质量: 336.3497
• 单一同位素质量: 336.16583654
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C13H20N8O3/c1-10-13(17-24-16-10)23-7-4-14-12(22)9-21-11(15-18-19-21)8-20-5-2-3-6-20/h2-9H2,1H3,(H,14,22)
• InChIKey: MUPRDKQIYGVKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.2704
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.2695692
• LogD (pH = 7.4): -1.4095972
• Log P: -1.3734883
• 摩尔折射率: 97.5766 cm^3
• 极化性: 31.336075 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.32
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 8