(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 708383
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(noc1CN(Cc1cc2c(non2)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N5O2/c1-22(10-12-7-8-14-15(9-12)20-24-19-14)11-16-18-17(21-23-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
• InChIKey: QFMHKAYFRDSTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2318113
• LogD (pH = 7.4): 3.4087594
• Log P: 3.4947255
• 摩尔折射率: 100.6443 cm^3
• 极化性: 34.995888 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.47
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5