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

• ChemBase编号: 368721
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(onc1COc1ccccc1)CN1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-3-11-20(12-4-2)13-8-14-23(20)15-19-21-18(22-25-19)16-24-17-9-6-5-7-10-17/h3-7,9-10H,1-2,8,11-16H2
• InChIKey: GHTANXIMJKOTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-3-(phenoxymethyl)-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): 1.4550775
• LogD (pH = 7.4): 3.2465677
• Log P: 4.143378
• 摩尔折射率: 100.0665 cm^3
• 极化性: 38.116966 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.9
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9