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

• ChemBase编号: 654719
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(oc(C(=O)NCCOc2nonc2C)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCOc1nonc1C)N1CCCCC1
• InChI: InChI=1S/C17H24N4O4/c1-12-17(20-25-19-12)23-11-8-18-16(22)15-7-6-14(24-15)13(2)21-9-4-3-5-10-21/h6-7,13H,3-5,8-11H2,1-2H3,(H,18,22)
• InChIKey: HBRJUBCJCVZGHU-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-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.874924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3056556
• LogD (pH = 7.4): 0.4619713
• Log P: 1.1948705
• 摩尔折射率: 93.2328 cm^3
• 极化性: 34.64537 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: 2.74
• LOG S: -4.08
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 7