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

• ChemBase编号: 697556
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(noc1C(C)C)CN(Cc1c2c(non2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1non2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H17N5O2/c1-9(2)14-15-12(17-20-14)8-19(3)7-10-5-4-6-11-13(10)18-21-16-11/h4-6,9H,7-8H2,1-3H3
• InChIKey: CSRLCUPPPPWPQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3759143
• LogD (pH = 7.4): 2.8267934
• Log P: 2.8370175
• 摩尔折射率: 79.059 cm^3
• 极化性: 30.175364 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.16
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5