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

• ChemBase编号: 850974
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(CN(Cc3cc(no3)c3cnccc3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H15N5O2/c1-22(10-13-4-2-6-15-17(13)21-24-20-15)11-14-8-16(19-23-14)12-5-3-7-18-9-12/h2-9H,10-11H2,1H3
• InChIKey: VRXMPDNVYSDAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28223503
• LogD (pH = 7.4): 1.4806327
• Log P: 2.0890882
• 摩尔折射率: 89.2169 cm^3
• 极化性: 35.655407 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: 1.49
• LOG S: -1.81
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5