(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 558921
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c12c(CN(C(c3ccncc3)C)C)cccc1non2
• Canonical SMILES: CC(N(Cc1cccc2c1non2)C)c1ccncc1
• InChI: InChI=1S/C15H16N4O/c1-11(12-6-8-16-9-7-12)19(2)10-13-4-3-5-14-15(13)18-20-17-14/h3-9,11H,10H2,1-2H3
• InChIKey: IJIWEBKXHXHXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67637664
• LogD (pH = 7.4): 1.0781953
• Log P: 2.188041
• 摩尔折射率: 77.552 cm^3
• 极化性: 30.562395 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -0.7
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4