5-(morpholin-4-ylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 482011
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(onc1CCNC(=O)c1cc(oc1)CN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c25-19(16-12-17(27-14-16)13-24-8-10-26-11-9-24)21-7-6-18-22-20(28-23-18)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,21,25)
• InChIKey: LVRBUGSVZBZRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.918627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6090322
• LogD (pH = 7.4): 1.934017
• Log P: 1.9402281
• 摩尔折射率: 114.5816 cm^3
• 极化性: 39.4196 Å^3
• 极化表面积: 93.63 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: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.04
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7