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

• ChemBase编号: 534891
• 分子式: C16H18Cl2N2O2
• 平均质量: 341.23232
• 单一同位素质量: 340.07453319
• SMILES: c1(nocc1)C(N(Cc1cc(c(c(c1)Cl)OCC=C)Cl)C)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C16H18Cl2N2O2/c1-4-6-21-16-13(17)8-12(9-14(16)18)10-20(3)11(2)15-5-7-22-19-15/h4-5,7-9,11H,1,6,10H2,2-3H3
• InChIKey: YZVOFUASWZQCDC-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}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[4-(allyloxy)-3,5-dichlorobenzyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3445427
• LogD (pH = 7.4): 4.377457
• Log P: 4.435565
• 摩尔折射率: 89.8625 cm^3
• 极化性: 34.55463 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 3.88
• LOG S: -3.99
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7