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

• ChemBase编号: 783349
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCC1)c1ncccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-3-9-18(10-4-2)11-7-13-22(18)14-16-20-17(21-23-16)15-8-5-6-12-19-15/h3-6,8,12H,1-2,7,9-11,13-14H2
• InChIKey: KHFCISGPLFRXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-{5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48868853
• LogD (pH = 7.4): 2.2006211
• Log P: 3.6519237
• 摩尔折射率: 102.3622 cm^3
• 极化性: 35.408142 Å^3
• 极化表面积: 55.05 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: 3.05
• LOG S: -2.54
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7