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

• ChemBase编号: 569382
• 分子式: C16H20Cl2N4O
• 平均质量: 355.2622
• 单一同位素质量: 354.10141664
• SMILES: c1(ncnn1C)C(NCc1cc(c(c(c1)Cl)OCC=C)Cl)CC
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNC(c1ncnn1C)CC
• InChI: InChI=1S/C16H20Cl2N4O/c1-4-6-23-15-12(17)7-11(8-13(15)18)9-19-14(5-2)16-20-10-21-22(16)3/h4,7-8,10,14,19H,1,5-6,9H2,2-3H3
• InChIKey: IDBDBIZIKQAZSM-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-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• 别名: N-[4-(allyloxy)-3,5-dichlorobenzyl]-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4612164
• LogD (pH = 7.4): 3.80495
• Log P: 3.9435291
• 摩尔折射率: 105.5765 cm^3
• 极化性: 36.25794 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.31
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8