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

• ChemBase编号: 595647
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(noc1C(C)C)CN(Cc1n(cnc1)C)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C12H19N5O/c1-9(2)12-14-11(15-18-12)7-16(3)6-10-5-13-8-17(10)4/h5,8-9H,6-7H2,1-4H3
• InChIKey: LWYYTOBQIIRNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-5-yl)methyl]{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62910235
• LogD (pH = 7.4): 1.201472
• Log P: 1.2409005
• 摩尔折射率: 70.7112 cm^3
• 极化性: 26.118427 Å^3
• 极化表面积: 59.98 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: 0.29
• LOG S: -1.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5