N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 862780
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1c(onc1CNC(=O)c1oc(cc1)CN1CCCC1)c1occc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H18N4O4/c22-16(13-6-5-12(24-13)11-21-7-1-2-8-21)18-10-15-19-17(25-20-15)14-4-3-9-23-14/h3-6,9H,1-2,7-8,10-11H2,(H,18,22)
• InChIKey: SEMSGJCRSBOPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.513427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0321873
• LogD (pH = 7.4): 0.7268755
• Log P: 1.3483362
• 摩尔折射率: 100.6171 cm^3
• 极化性: 33.82009 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 6