6-ethyl-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 620859
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H25N3O3/c1-4-14-5-6-18-16(10-14)17(9-13(2)21-18)20(25)22-15-11-19(24)23(12-15)7-8-26-3/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3,(H,22,25)
• InChIKey: HKODOKNXTNBPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.270458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4858626
• LogD (pH = 7.4): 1.491181
• Log P: 1.4912492
• 摩尔折射率: 99.3324 cm^3
• 极化性: 39.206688 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6