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

• ChemBase编号: 673134
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c(noc1CN(C(=O)[C@@H]1OCCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)[C@H]1CCCO1
• InChI: InChI=1S/C14H16N4O3/c1-18(14(19)11-3-2-8-20-11)9-12-16-13(17-21-12)10-4-6-15-7-5-10/h4-7,11H,2-3,8-9H2,1H3/t11-/m1/s1
• InChIKey: BGRPNPUHBNKWHO-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.905281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6463189
• LogD (pH = 7.4): 0.646861
• Log P: 0.64686793
• 摩尔折射率: 85.8089 cm^3
• 极化性: 28.931068 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: 0.04
• LOG S: -2.65
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4