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

• ChemBase编号: 786205
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: c1(nc(no1)C)C1N(Cc2cc(c(c(c2)Cl)OCC=C)Cl)CCC1
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CN1CCCC1c1onc(n1)C
• InChI: InChI=1S/C17H19Cl2N3O2/c1-3-7-23-16-13(18)8-12(9-14(16)19)10-22-6-4-5-15(22)17-20-11(2)21-24-17/h3,8-9,15H,1,4-7,10H2,2H3
• InChIKey: GXAYAZKPTWLUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-3-methyl-1,2,4-oxadiazole
• 别名: 5-{1-[4-(allyloxy)-3,5-dichlorobenzyl]pyrrolidin-2-yl}-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9994469
• LogD (pH = 7.4): 4.3362308
• Log P: 4.342769
• 摩尔折射率: 96.3026 cm^3
• 极化性: 36.585033 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.15
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6