N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 405361
• 分子式: C22H31N3O6
• 平均质量: 433.49804
• 单一同位素质量: 433.22128573
• SMILES: C1(=O)N(CC(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)CCO1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H31N3O6/c1-29-18-7-6-17(19(12-18)30-2)13-23-20(26)8-5-16-4-3-9-24(14-16)21(27)15-25-10-11-31-22(25)28/h6-7,12,16H,3-5,8-11,13-15H2,1-2H3,(H,23,26)
• InChIKey: XRTNQFQKBRSBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.2987175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5933213
• LogD (pH = 7.4): 0.5933214
• Log P: 0.5933214
• 摩尔折射率: 113.353 cm^3
• 极化性: 44.082916 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.87
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7