N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 426495
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(c(onc1C)C)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O5/c1-14-19(15(2)29-23-14)12-22-21(26)16-4-6-17(7-5-16)28-18-8-10-24(11-9-18)20(25)13-27-3/h4-7,18H,8-13H2,1-3H3,(H,22,26)
• InChIKey: SUXVECAIXUHRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.833495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38937697
• LogD (pH = 7.4): 0.3894193
• Log P: 0.38941985
• 摩尔折射率: 108.4678 cm^3
• 极化性: 40.749763 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.42
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7