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

• ChemBase编号: 759643
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(noc1CN(Cc1ccncc1)C)C1COCC1
• Canonical SMILES: CN(Cc1onc(n1)C1COCC1)Cc1ccncc1
• InChI: InChI=1S/C14H18N4O2/c1-18(8-11-2-5-15-6-3-11)9-13-16-14(17-20-13)12-4-7-19-10-12/h2-3,5-6,12H,4,7-10H2,1H3
• InChIKey: XPPRMWYPGHJBLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24333303
• LogD (pH = 7.4): 0.9063758
• Log P: 0.92602944
• 摩尔折射率: 75.6196 cm^3
• 极化性: 28.450588 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: 0.12
• LOG S: 0.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5