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

• ChemBase编号: 674540
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(noc1CN(CC1COCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)CC1COCC1
• InChI: InChI=1S/C14H18N4O2/c1-18(8-11-4-6-19-10-11)9-13-16-14(17-20-13)12-3-2-5-15-7-12/h2-3,5,7,11H,4,6,8-10H2,1H3
• InChIKey: GQXOGMWYVXLSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(oxolan-3-ylmethyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3608501
• LogD (pH = 7.4): 0.39479783
• Log P: 0.98116827
• 摩尔折射率: 86.3917 cm^3
• 极化性: 29.20748 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.21
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5