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

• ChemBase编号: 828640
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(noc1CN(C1CCOC1)C)c1ncccc1
• Canonical SMILES: CN(C1COCC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C13H16N4O2/c1-17(10-5-7-18-9-10)8-12-15-13(16-19-12)11-4-2-3-6-14-11/h2-4,6,10H,5,7-9H2,1H3
• InChIKey: CRKVGYCBJRDHOS-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}oxolan-3-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}oxolan-3-amine
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}tetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.122416064
• LogD (pH = 7.4): 1.1346302
• Log P: 1.2418631
• 摩尔折射率: 81.0361 cm^3
• 极化性: 27.377756 Å^3
• 极化表面积: 64.28 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: 0.29
• LOG S: 0.04
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4