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

• ChemBase编号: 760208
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)N(CCNC(=O)c2c3c(nc(c2)C)ccc(c3)CC)CCO1
• Canonical SMILES: Cc1cc(C(=O)NCCN2CCOC2=O)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C18H21N3O3/c1-3-13-4-5-16-14(11-13)15(10-12(2)20-16)17(22)19-6-7-21-8-9-24-18(21)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,22)
• InChIKey: HFQUVTYIBFPKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.191475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9824004
• LogD (pH = 7.4): 1.9878126
• Log P: 1.9878821
• 摩尔折射率: 90.133 cm^3
• 极化性: 35.52465 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5