(2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 425839
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(non1)ccc(c2)CNCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H20N4O2/c1-14-5-3-6-15(2)20(14)26-21-17(7-4-10-23-21)13-22-12-16-8-9-18-19(11-16)25-27-24-18/h3-11,22H,12-13H2,1-2H3
• InChIKey: QVLIFGNRBKXGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl})amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[2-(2,6-dimethylphenoxy)-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): 1.9574546
• LogD (pH = 7.4): 3.689772
• Log P: 4.5100055
• 摩尔折射率: 104.4752 cm^3
• 极化性: 40.742588 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: 3.88
• LOG S: -4.06
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6