methyl 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 486833
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O4/c1-24-17(23)12-10-25-14(19-12)9-22-8-4-6-13(22)16-20-15(21-26-16)11-5-2-3-7-18-11/h2-3,5,7,10,13H,4,6,8-9H2,1H3
• InChIKey: ZLYLBKDGTRWRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1,3-oxazole-4-carboxylate
• 别名: methyl 2-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9775323
• LogD (pH = 7.4): 2.2798173
• Log P: 1.885424
• 摩尔折射率: 101.0146 cm^3
• 极化性: 34.91938 Å^3
• 极化表面积: 107.38 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: 9
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.55
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6