{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 756849
• 分子式: C14H16Cl2N4O
• 平均质量: 327.20904
• 单一同位素质量: 326.07011651
• SMILES: c1(ncn[nH]1)C(NCc1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C14H16Cl2N4O/c1-3-4-21-13-11(15)5-10(6-12(13)16)7-17-9(2)14-18-8-19-20-14/h3,5-6,8-9,17H,1,4,7H2,2H3,(H,18,19,20)
• InChIKey: RUXOIJHSYSLLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-[4-(allyloxy)-3,5-dichlorobenzyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.247113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0175552
• LogD (pH = 7.4): 3.1499574
• Log P: 3.0760505
• 摩尔折射率: 85.8365 cm^3
• 极化性: 32.6682 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.63
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7