N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 502713
• 分子式: C20H26ClN3O5
• 平均质量: 423.89054
• 单一同位素质量: 423.15609863
• SMILES: C1(=O)N(CC(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)CCO1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CN1CCOC1=O)Cl
• InChI: InChI=1S/C20H26ClN3O5/c1-28-17-6-5-15(21)11-16(17)22-18(25)7-4-14-3-2-8-23(12-14)19(26)13-24-9-10-29-20(24)27/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,22,25)
• InChIKey: FISVYJLNBYLLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6481326
• LogD (pH = 7.4): 1.6481274
• Log P: 1.6481327
• 摩尔折射率: 108.6404 cm^3
• 极化性: 41.617676 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.95
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6