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

• ChemBase编号: 831719
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(cc(oc1CC)C(=O)NCCOc1nonc1C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C17H24N4O4/c1-3-14-13(11-21-7-4-5-8-21)10-15(24-14)16(22)18-6-9-23-17-12(2)19-25-20-17/h10H,3-9,11H2,1-2H3,(H,18,22)
• InChIKey: VOTRVJJBRXEZRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4472747
• LogD (pH = 7.4): 0.3258037
• Log P: 1.1358093
• 摩尔折射率: 94.0092 cm^3
• 极化性: 34.572292 Å^3
• 极化表面积: 93.63 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: 7
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 8