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

• ChemBase编号: 780408
• 分子式: C17H15Cl2N3O3
• 平均质量: 380.2253
• 单一同位素质量: 379.04904672
• SMILES: n1c(onc1CNCc1cc(c(c(c1)Cl)OCC=C)Cl)c1occc1
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H15Cl2N3O3/c1-2-5-24-16-12(18)7-11(8-13(16)19)9-20-10-15-21-17(25-22-15)14-4-3-6-23-14/h2-4,6-8,20H,1,5,9-10H2
• InChIKey: DKJZPMTZJSYFFK-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}({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: 1-[4-(allyloxy)-3,5-dichlorophenyl]-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3103526
• LogD (pH = 7.4): 4.240107
• Log P: 4.2839637
• 摩尔折射率: 106.7734 cm^3
• 极化性: 37.19957 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.83
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8