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

• ChemBase编号: 528362
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(onc1c1ccncc1)C1N(C/C(=C/c2ccccc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H22N4O/c1-16(14-17-6-3-2-4-7-17)15-25-13-5-8-19(25)21-23-20(24-26-21)18-9-11-22-12-10-18/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3/b16-14+
• InChIKey: WWKWHUZDWBTERO-JQIJEIRASA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 4-(5-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-2-yl}-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): 2.0054555
• LogD (pH = 7.4): 3.7281618
• Log P: 4.2313294
• 摩尔折射率: 114.2975 cm^3
• 极化性: 39.794186 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.45
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5