N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 773109
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C1(=O)C(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)CCN1c1ccccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C23H23N3O3/c1-25(15-16-10-11-20(29-2)21-18(16)9-6-13-24-21)22(27)19-12-14-26(23(19)28)17-7-4-3-5-8-17/h3-11,13,19H,12,14-15H2,1-2H3
• InChIKey: IVILLAKBUUOEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.06532
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4011347
• LogD (pH = 7.4): 2.4015636
• Log P: 2.40157
• 摩尔折射率: 109.8366 cm^3
• 极化性: 43.626156 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.75
• LOG S: -3.53
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5