(2,1,3-benzoxadiazol-4-ylmethyl)(methyl){2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amine

• ChemBase编号: 640955
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1CCN(Cc1c2c(non2)ccc1)C)C(C)C
• Canonical SMILES: CN(Cc1cccc2c1non2)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-10(2)15-16-13(18-21-15)7-8-20(3)9-11-5-4-6-12-14(11)19-22-17-12/h4-6,10H,7-9H2,1-3H3
• InChIKey: WPJHGMRRXPVWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(methyl){2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]methylamine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12055028
• LogD (pH = 7.4): 1.9002465
• Log P: 3.0277977
• 摩尔折射率: 83.7584 cm^3
• 极化性: 31.936712 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.35
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6