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

• ChemBase编号: 773981
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1ccc(o1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-17-19-16(20-25-17)12-21(3)18(23)15-9-8-14(24-15)13(2)22-10-6-5-7-11-22/h8-9,13H,4-7,10-12H2,1-3H3
• InChIKey: QIOAHSVPWDFKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34483635
• LogD (pH = 7.4): 1.4343404
• Log P: 2.1646912
• 摩尔折射率: 96.1087 cm^3
• 极化性: 35.75159 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.97
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6