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

• ChemBase编号: 516704
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: n1c(onc1CNC(=O)c1cc(oc1)CN1CCOCC1)c1occc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H18N4O5/c22-16(12-8-13(25-11-12)10-21-3-6-23-7-4-21)18-9-15-19-17(26-20-15)14-2-1-5-24-14/h1-2,5,8,11H,3-4,6-7,9-10H2,(H,18,22)
• InChIKey: CLPBMZLFXZYVDV-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-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.521984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47413367
• LogD (pH = 7.4): 0.7988401
• Log P: 0.80504376
• 摩尔折射率: 102.2731 cm^3
• 极化性: 34.554516 Å^3
• 极化表面积: 106.77 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: 8
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 6