4-[(dimethylamino)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

• ChemBase编号: 318810
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1ccc(CN(C)C)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C22H25N3O2/c1-24(2)14-16-7-9-17(10-8-16)22(26)25(3)15-18-11-12-20(27-4)21-19(18)6-5-13-23-21/h5-13H,14-15H2,1-4H3
• InChIKey: FNJYWFMHCVAZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• 别名: 4-[(dimethylamino)methyl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.029713223
• LogD (pH = 7.4): 1.6979746
• Log P: 2.9370916
• 摩尔折射率: 108.4696 cm^3
• 极化性: 42.653362 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6