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

• ChemBase编号: 513782
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(on1)CN1CC(CC1)COC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCC1CCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-16-17-12-13-25(14-17)15-20-23-22(24-27-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,21H,12-16H2,1H3
• InChIKey: WPLISVYXVFDXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(diphenylmethyl)-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-(diphenylmethyl)-5-{[3-(methoxymethyl)-1-pyrrolidinyl]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): 2.0157766
• LogD (pH = 7.4): 3.591635
• Log P: 3.8715222
• 摩尔折射率: 107.1533 cm^3
• 极化性: 40.756096 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6