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

• ChemBase编号: 674122
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H22N4O5/c1-22-11-14-18-15(25-19-14)2-3-17-16(21)12-8-13(24-10-12)9-20-4-6-23-7-5-20/h8,10H,2-7,9,11H2,1H3,(H,17,21)
• InChIKey: OQAUMVBKGJFOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4638767
• LogD (pH = 7.4): -0.1388924
• Log P: -0.13268134
• 摩尔折射率: 90.3741 cm^3
• 极化性: 33.638504 Å^3
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.12
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 8