4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 399606
• 分子式: C19H24N4O6
• 平均质量: 404.41706
• 单一同位素质量: 404.16958451
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(=O)c2nonc2)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cnon1)C(=O)NCCOC
• InChI: InChI=1S/C19H24N4O6/c1-26-10-7-20-18(24)15-4-3-14(27-2)11-17(15)28-13-5-8-23(9-6-13)19(25)16-12-21-29-22-16/h3-4,11-13H,5-10H2,1-2H3,(H,20,24)
• InChIKey: PTVGRKAGVFBDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,2,5-oxadiazol-3-ylcarbonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198494
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23218544
• LogD (pH = 7.4): -0.23218542
• Log P: -0.23218535
• 摩尔折射率: 104.3944 cm^3
• 极化性: 38.78158 Å^3
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.48
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 8