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

• ChemBase编号: 821450
• 分子式: C17H21Cl2N3O2
• 平均质量: 370.27354
• 单一同位素质量: 369.10108229
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(c(c(c1)Cl)OCC=C)Cl)CC
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C17H21Cl2N3O2/c1-4-7-23-17-13(18)8-12(9-14(17)19)10-22(6-3)11-16-21-20-15(5-2)24-16/h4,8-9H,1,5-7,10-11H2,2-3H3
• InChIKey: OIWSUZGDTMPYCK-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}(ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}(ethyl)[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N-[4-(allyloxy)-3,5-dichlorobenzyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8021455
• LogD (pH = 7.4): 3.6234066
• Log P: 3.6557984
• 摩尔折射率: 98.5176 cm^3
• 极化性: 37.301476 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.64
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9