5-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 386443
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(c(cc(c2)Cl)OC)OC)CCC1
• Canonical SMILES: COc1c(CN2CCCC2c2onc(n2)C(C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-11(2)17-20-18(25-21-17)14-6-5-7-22(14)10-12-8-13(19)9-15(23-3)16(12)24-4/h8-9,11,14H,5-7,10H2,1-4H3
• InChIKey: ATVUUYCCMALVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(5-chloro-2,3-dimethoxybenzyl)-2-pyrrolidinyl]-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5413048
• LogD (pH = 7.4): 4.0257664
• Log P: 4.0372806
• 摩尔折射率: 97.9997 cm^3
• 极化性: 37.41714 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.37
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6