2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 528349
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: c1(C(=O)NCc2nc(on2)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1noc(n1)CC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O5/c1-4-19-22-18(23-29-19)12-21-20(26)16-11-15(27-3)5-6-17(16)28-14-7-9-24(10-8-14)13(2)25/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,21,26)
• InChIKey: FNQIZKFVHZWUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.326425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8151643
• LogD (pH = 7.4): 0.81516397
• Log P: 0.81516445
• 摩尔折射率: 106.4888 cm^3
• 极化性: 39.977627 Å^3
• 极化表面积: 106.79 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: 0.37
• LOG S: -2.45
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 7