N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 431308
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccccc1C1CCNC1)C
• InChI: InChI=1S/C23H25N3O2/c1-26(15-17-9-10-21(28-2)22-19(17)8-5-12-25-22)23(27)20-7-4-3-6-18(20)16-11-13-24-14-16/h3-10,12,16,24H,11,13-15H2,1-2H3
• InChIKey: MUEAEBPFHUCUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5009613
• LogD (pH = 7.4): -0.13591182
• Log P: 2.7341447
• 摩尔折射率: 110.6699 cm^3
• 极化性: 43.68513 Å^3
• 极化表面积: 54.46 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: 1.28
• LOG S: -3.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5