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

• ChemBase编号: 765052
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(noc1CN(Cc1ncccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C17H18N4O/c1-13-7-3-4-9-15(13)17-19-16(22-20-17)12-21(2)11-14-8-5-6-10-18-14/h3-10H,11-12H2,1-2H3
• InChIKey: QBXDUNURHCQDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.028088
• LogD (pH = 7.4): 3.391043
• Log P: 3.398334
• 摩尔折射率: 96.9296 cm^3
• 极化性: 33.226868 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -0.66
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5