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

• ChemBase编号: 597474
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: n1c(noc1CN(Cc1c2c(non2)ccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H14N6O2/c1-22(9-12-3-2-4-13-15(12)20-24-19-13)10-14-18-16(21-23-14)11-5-7-17-8-6-11/h2-8H,9-10H2,1H3
• InChIKey: WYIVFXUJVJPBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.75887084
• LogD (pH = 7.4): 2.1180515
• Log P: 2.2609584
• 摩尔折射率: 98.4874 cm^3
• 极化性: 34.105495 Å^3
• 极化表面积: 93.97 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: 8
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.73
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5