(2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 496831
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(oc(c1CN(Cc1cc2c(non2)cc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H16N4O2S/c1-11-15(18-17(22-11)16-4-3-7-24-16)10-21(2)9-12-5-6-13-14(8-12)20-23-19-13/h3-8H,9-10H2,1-2H3
• InChIKey: QEYINZJAXAMDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.43342
• LogD (pH = 7.4): 2.8460414
• Log P: 3.0139813
• 摩尔折射率: 102.6185 cm^3
• 极化性: 36.30375 Å^3
• 极化表面积: 68.19 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: 3.48
• LOG S: -2.45
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5