({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 652174
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(nnc1)CNCc1cc(OCC(=C)C)ccc1)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H24N4O/c1-4-8-21-13-19-20-17(21)11-18-10-15-6-5-7-16(9-15)22-12-14(2)3/h5-7,9,13,18H,2,4,8,10-12H2,1,3H3
• InChIKey: KLLYCLCFNZKKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.676331
• LogD (pH = 7.4): 2.028318
• Log P: 2.1702588
• 摩尔折射率: 90.4938 cm^3
• 极化性: 34.30996 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.62
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9