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

• ChemBase编号: 413198
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(nc(on1)CN(Cc1c2c(ccc1)cccc2)C)c1nccnc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C19H17N5O/c1-24(12-15-7-4-6-14-5-2-3-8-16(14)15)13-18-22-19(23-25-18)17-11-20-9-10-21-17/h2-11H,12-13H2,1H3
• InChIKey: OXFIPTAIVVAXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl){[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-naphthyl)-N-{[3-(2-pyrazinyl)-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): 0.96596366
• LogD (pH = 7.4): 2.5769405
• Log P: 2.8936324
• 摩尔折射率: 106.3319 cm^3
• 极化性: 38.112934 Å^3
• 极化表面积: 67.94 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: 2.2
• LOG S: -1.94
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5