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

• ChemBase编号: 756855
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: n1c(noc1CN1CC(c2c(Cl)cccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18ClN3O/c20-17-9-5-4-8-16(17)15-10-11-23(12-15)13-18-21-19(22-24-18)14-6-2-1-3-7-14/h1-9,15H,10-13H2
• InChIKey: YEWIRJOZHOFVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{[3-(2-chlorophenyl)-1-pyrrolidinyl]methyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6896675
• LogD (pH = 7.4): 4.3470736
• Log P: 4.7246523
• 摩尔折射率: 106.8673 cm^3
• 极化性: 37.095913 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.99
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4