N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 860582
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c(noc1CN(C(=O)C1COCC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)C1COCC1
• InChI: InChI=1S/C14H16N4O3/c1-18(14(19)10-5-7-20-9-10)8-12-16-13(17-21-12)11-4-2-3-6-15-11/h2-4,6,10H,5,7-9H2,1H3
• InChIKey: BGJCYCXGHSLLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}oxolane-3-carboxamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7437181
• LogD (pH = 7.4): 0.74371815
• Log P: 0.74371815
• 摩尔折射率: 85.6929 cm^3
• 极化性: 28.940365 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.39
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4