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

• ChemBase编号: 653950
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(=O)N(CCNC(=O)c2c3c(nc(c2)C)ccc(c3)C)CCO1
• Canonical SMILES: Cc1cc(C(=O)NCCN2CCOC2=O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H19N3O3/c1-11-3-4-15-13(9-11)14(10-12(2)19-15)16(21)18-5-6-20-7-8-23-17(20)22/h3-4,9-10H,5-8H2,1-2H3,(H,18,21)
• InChIKey: QTRREIXCXIRRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5376688
• LogD (pH = 7.4): 1.5432419
• Log P: 1.5433134
• 摩尔折射率: 85.532 cm^3
• 极化性: 33.685196 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: 1.58
• LOG S: -2.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4