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

• ChemBase编号: 837209
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCOc1nonc1C
• InChI: InChI=1S/C15H20N4O5/c1-11-15(18-24-17-11)22-5-2-16-14(20)12-8-13(23-10-12)9-19-3-6-21-7-4-19/h8,10H,2-7,9H2,1H3,(H,16,20)
• InChIKey: RIUVZQYQPXDHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5416619
• LogD (pH = 7.4): -0.21678114
• Log P: -0.21057227
• 摩尔折射率: 85.869 cm^3
• 极化性: 31.738857 Å^3
• 极化表面积: 102.86 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: 8
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.6
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 7