(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(3-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 414328
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(CN(C(Cc3ncccc3C)C)C)cccc1non2
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1cccc2c1non2
• InChI: InChI=1S/C17H20N4O/c1-12-6-5-9-18-16(12)10-13(2)21(3)11-14-7-4-8-15-17(14)20-22-19-15/h4-9,13H,10-11H2,1-3H3
• InChIKey: SMWNDMDSQMAZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31640968
• LogD (pH = 7.4): 1.147969
• Log P: 3.019947
• 摩尔折射率: 86.7704 cm^3
• 极化性: 34.099342 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.5
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5