N-{1-oxaspiro[4.4]nonan-3-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 714157
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1CCCC(=O)NC1CC2(OC1)CCCC2)c1ccncc1
• Canonical SMILES: O=C(NC1COC2(C1)CCCC2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H24N4O3/c24-16(21-15-12-19(25-13-15)8-1-2-9-19)4-3-5-17-22-18(23-26-17)14-6-10-20-11-7-14/h6-7,10-11,15H,1-5,8-9,12-13H2,(H,21,24)
• InChIKey: PJPHWWASMJQYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.007394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7043984
• LogD (pH = 7.4): 1.7049478
• Log P: 1.7049549
• 摩尔折射率: 106.4951 cm^3
• 极化性: 37.383698 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 0.75
• LOG S: -4.58
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6