N-(1-ethyl-5-oxopyrrolidin-3-yl)-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 705753
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O2/c1-4-21-10-13(9-17(21)22)20-18(23)15-8-12(3)19-16-6-5-11(2)7-14(15)16/h5-8,13H,4,9-10H2,1-3H3,(H,20,23)
• InChIKey: MFKFFORHLWZVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2,6-dimethylquinoline-4-carboxamide
• 别名: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.28565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4449173
• LogD (pH = 7.4): 1.4503938
• Log P: 1.450464
• 摩尔折射率: 88.4365 cm^3
• 极化性: 34.83359 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.63
• LOG S: -2.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3