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

• ChemBase编号: 782896
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(non1)ccc(c2)CNCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H18N4O2/c1-14-5-2-3-7-19(14)25-20-16(6-4-10-22-20)13-21-12-15-8-9-17-18(11-15)24-26-23-17/h2-11,21H,12-13H2,1H3
• InChIKey: HYVSKKFFMQRHIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4439408
• LogD (pH = 7.4): 3.176252
• Log P: 3.9965842
• 摩尔折射率: 99.434 cm^3
• 极化性: 38.97563 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.69
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6