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

• ChemBase编号: 735343
• 分子式: C20H25N3O6
• 平均质量: 403.429
• 单一同位素质量: 403.17433554
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(=O)c2nocc2)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1ccon1)C(=O)NCCOC
• InChI: InChI=1S/C20H25N3O6/c1-26-12-8-21-19(24)16-4-3-15(27-2)13-18(16)29-14-5-9-23(10-6-14)20(25)17-7-11-28-22-17/h3-4,7,11,13-14H,5-6,8-10,12H2,1-2H3,(H,21,24)
• InChIKey: CGBMQBWJRGKQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54351467
• LogD (pH = 7.4): 0.5435147
• Log P: 0.5435148
• 摩尔折射率: 105.4658 cm^3
• 极化性: 39.596928 Å^3
• 极化表面积: 103.13 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: 7
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.67
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 8