(2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine

• ChemBase编号: 741541
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c12c(CN(Cc3noc(c3)C3CC3)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H16N4O2/c1-19(9-12-7-14(20-16-12)10-5-6-10)8-11-3-2-4-13-15(11)18-21-17-13/h2-4,7,10H,5-6,8-9H2,1H3
• InChIKey: JAASOBTYWHJORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[(5-cyclopropylisoxazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7144511
• LogD (pH = 7.4): 1.9556555
• Log P: 2.0584862
• 摩尔折射率: 78.553 cm^3
• 极化性: 30.31183 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.17
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5