[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 498868
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(ncnn1C)C(NCc1cc(OCC(=C)C)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NCc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)9-18(19-21-13-22-23(19)5)20-11-16-7-6-8-17(10-16)24-12-15(3)4/h6-8,10,13-14,18,20H,3,9,11-12H2,1-2,4-5H3
• InChIKey: SUKOUALYIKZTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 3-methyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9307263
• LogD (pH = 7.4): 3.4621112
• Log P: 3.710389
• 摩尔折射率: 109.3985 cm^3
• 极化性: 37.988922 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: 3.13
• LOG S: -3.26
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9