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

• ChemBase编号: 793384
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c(onc1COc1ccccc1)CN1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H20ClN3O2/c21-17-6-4-5-15(11-17)16-9-10-24(12-16)13-20-22-19(23-26-20)14-25-18-7-2-1-3-8-18/h1-8,11,16H,9-10,12-14H2
• InChIKey: JEZMNHIHLJMCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.96
• 极化表面积: 51.39 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9248195
• LogD (pH = 7.4): 4.2423725
• Log P: 4.3694525
• 摩尔折射率: 102.0427 cm^3
• 极化性: 38.934254 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6