1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 513729
• 分子式: C17H20ClN3O5
• 平均质量: 381.8108
• 单一同位素质量: 381.10914844
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1C(=O)OCC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C17H20ClN3O5/c1-25-14-3-2-12(9-13(14)18)21-10-11(8-15(21)22)16(23)19-4-5-20-6-7-26-17(20)24/h2-3,9,11H,4-8,10H2,1H3,(H,19,23)
• InChIKey: CRWFSBVCCSJGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.354359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2370891
• LogD (pH = 7.4): 0.23708907
• Log P: 0.2370891
• 摩尔折射率: 92.9499 cm^3
• 极化性: 36.16493 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.43
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6