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

• ChemBase编号: 473785
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)nocc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1nocc1
• InChI: InChI=1S/C20H25N3O5/c1-26-15-4-5-16(18(13-15)27-2)21-19(24)6-3-14-7-10-23(11-8-14)20(25)17-9-12-28-22-17/h4-5,9,12-14H,3,6-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: MTPULRKZIZNPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(isoxazol-3-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.809385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8468741
• LogD (pH = 7.4): 1.8468726
• Log P: 1.8468741
• 摩尔折射率: 104.7615 cm^3
• 极化性: 39.0583 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: -0.09
• LOG S: -3.26
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7