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

• ChemBase编号: 785583
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2oc(c(c2)C)C)CCC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H20N4O2/c1-12-10-14(23-13(12)2)11-22-9-5-7-16(22)18-20-17(21-24-18)15-6-3-4-8-19-15/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3
• InChIKey: AVUYCBAYAIFGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

Provided by Chembridge

• Log P: 2.75
• LOG S: -2.9
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 101.9067 cm^3
• 极化性: 34.82045 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5845598
• LogD (pH = 7.4): 3.1330187
• Log P: 3.3882427