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

• ChemBase编号: 476014
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C20H25N3O3/c1-12-5-6-17-16(9-12)19(13(2)14(3)21-17)20(25)22-15-10-18(24)23(11-15)7-8-26-4/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,22,25)
• InChIKey: ZMYTWYAGZNNVAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5470899
• LogD (pH = 7.4): 1.5599356
• Log P: 1.560102
• 摩尔折射率: 99.7726 cm^3
• 极化性: 39.129585 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: 1.57
• LOG S: -3.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5