N-{[8-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 442495
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(oc(nn1)CC)N1CCC2(OC(CNC(=O)c3occc3)CC2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H24N4O4/c1-2-15-20-21-17(25-15)22-9-7-18(8-10-22)6-5-13(26-18)12-19-16(23)14-4-3-11-24-14/h3-4,11,13H,2,5-10,12H2,1H3,(H,19,23)
• InChIKey: WQLCAGZTESXLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[8-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[8-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8573828
• LogD (pH = 7.4): 0.8573831
• Log P: 0.8573832
• 摩尔折射率: 95.9844 cm^3
• 极化性: 35.40576 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.56
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5