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

• ChemBase编号: 469021
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H27N3O3/c1-13-5-6-18-17(9-13)20(14(2)15(3)23-18)21(26)22-11-16-10-19(25)24(12-16)7-8-27-4/h5-6,9,16H,7-8,10-12H2,1-4H3,(H,22,26)
• InChIKey: OUPURQNMHRJBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4356575
• LogD (pH = 7.4): 1.4487791
• Log P: 1.4489491
• 摩尔折射率: 104.8666 cm^3
• 极化性: 40.971176 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: 1.75
• LOG S: -3.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6