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

• ChemBase编号: 760126
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(non1)ccc(c2)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N5O2/c1-22(10-12-2-3-15-17(8-12)21-24-20-15)11-14-9-16(19-23-14)13-4-6-18-7-5-13/h2-9H,10-11H2,1H3
• InChIKey: QMDMRWOQKKNZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl{[3-(4-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): -0.039393656
• LogD (pH = 7.4): 1.6524818
• Log P: 2.0890882
• 摩尔折射率: 89.2169 cm^3
• 极化性: 35.65219 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: 1.4
• LOG S: -1.73
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5