6-methoxy-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 512183
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: C1(=O)N(CCNC(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CCO1
• Canonical SMILES: COc1cc2C(CC(=O)Nc2cc1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C16H19N3O5/c1-23-10-2-3-13-11(8-10)12(9-14(20)18-13)15(21)17-4-5-19-6-7-24-16(19)22/h2-3,8,12H,4-7,9H2,1H3,(H,17,21)(H,18,20)
• InChIKey: RNSQDRCNAOSWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.159418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3082694
• LogD (pH = 7.4): -0.30826947
• Log P: -0.30826938
• 摩尔折射率: 85.5528 cm^3
• 极化性: 32.37837 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.4
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5