N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 588221
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)c1ocnc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1cnco1
• InChI: InChI=1S/C21H27N3O5/c1-27-17-7-6-16(18(10-17)28-2)11-23-20(25)8-5-15-4-3-9-24(13-15)21(26)19-12-22-14-29-19/h6-7,10,12,14-15H,3-5,8-9,11,13H2,1-2H3,(H,23,25)
• InChIKey: JVDUPUAVUBIZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.764926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7432291
• LogD (pH = 7.4): 0.74322927
• Log P: 0.7432293
• 摩尔折射率: 107.2556 cm^3
• 极化性: 40.89234 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.18
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8