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

• ChemBase编号: 442728
• 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)c2ocnc2)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1ocnc1)C(=O)NCCOC
• InChI: InChI=1S/C20H25N3O6/c1-26-10-7-22-19(24)16-4-3-15(27-2)11-17(16)29-14-5-8-23(9-6-14)20(25)18-12-21-13-28-18/h3-4,11-14H,5-10H2,1-2H3,(H,22,24)
• InChIKey: AXJPEQZOXAUAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1,3-oxazol-5-ylcarbonyl)piperidin-4-yl]oxy}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): -0.3449887
• LogD (pH = 7.4): -0.34498852
• Log P: -0.34498847
• 摩尔折射率: 104.9827 cm^3
• 极化性: 39.59225 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: -0.87
• LOG S: -2.71
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 8