2,6,8-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 608991
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(nc(cc1C(=O)NCCN1C(=O)OCC1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C18H21N3O3/c1-11-8-12(2)16-14(9-11)15(10-13(3)20-16)17(22)19-4-5-21-6-7-24-18(21)23/h8-10H,4-7H2,1-3H3,(H,19,22)
• InChIKey: VDIFDTCKAZMRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6,8-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6,8-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.38026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.051144
• LogD (pH = 7.4): 2.056664
• Log P: 2.0567348
• 摩尔折射率: 90.5732 cm^3
• 极化性: 35.448696 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.33
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4