N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 831993
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: N1(C(=O)c2nonc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1nonc1
• InChI: InChI=1S/C20H26N4O5/c1-27-16-7-6-15(18(10-16)28-2)11-21-19(25)8-5-14-4-3-9-24(13-14)20(26)17-12-22-29-23-17/h6-7,10,12,14H,3-5,8-9,11,13H2,1-2H3,(H,21,25)
• InChIKey: RMUXFQWTOBIPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1,2,5-oxadiazol-3-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.96

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.785467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8560323
• LogD (pH = 7.4): 0.8560324
• Log P: 0.85603243
• 摩尔折射率: 106.6673 cm^3
• 极化性: 40.068405 Å^3
• 极化表面积: 106.79 Å^2