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

• ChemBase编号: 465855
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1CCC)CN1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C18H25N3O3/c1-4-6-16-19-17(24-20-16)12-21-10-9-13(11-21)14-7-5-8-15(22-2)18(14)23-3/h5,7-8,13H,4,6,9-12H2,1-3H3
• InChIKey: KDERQYHYFVUOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-propyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-3-propyl-1,2,4-oxadiazole
• 别名: 5-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-3-propyl-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): 1.237722
• LogD (pH = 7.4): 2.7599068
• Log P: 2.9941654
• 摩尔折射率: 93.4301 cm^3
• 极化性: 35.4493 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.16
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3