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

• ChemBase编号: 455856
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: N1(C(=O)c2nocc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1nocc1
• InChI: InChI=1S/C21H27N3O5/c1-27-17-7-6-16(19(12-17)28-2)13-22-20(25)8-5-15-4-3-10-24(14-15)21(26)18-9-11-29-23-18/h6-7,9,11-12,15H,3-5,8,10,13-14H2,1-2H3,(H,22,25)
• InChIKey: MBMASJBLHYLQNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6317325
• LogD (pH = 7.4): 1.6317325
• Log P: 1.6317326
• 摩尔折射率: 107.7387 cm^3
• 极化性: 40.897095 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: -0.34
• LOG S: -3.15
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8