6-ethyl-2-methyl-N-(2-oxopyrrolidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 454885
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1C(=O)NCC1
• Canonical SMILES: Cc1cc(C(=O)NC2CCNC2=O)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C17H19N3O2/c1-3-11-4-5-14-12(9-11)13(8-10(2)19-14)16(21)20-15-6-7-18-17(15)22/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: OZXLFLRDKSMCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-(2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-(2-oxopyrrolidin-3-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-(2-oxo-3-pyrrolidinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.940918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2844613
• LogD (pH = 7.4): 1.2896186
• Log P: 1.2896849
• 摩尔折射率: 83.6333 cm^3
• 极化性: 32.990036 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.94
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3