N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 375068
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C22H27N3O3S/c1-24(2)22-18(12-17-5-6-19(28-4)13-20(17)23-22)14-25(8-9-27-3)21(26)11-16-7-10-29-15-16/h5-7,10,12-13,15H,8-9,11,14H2,1-4H3
• InChIKey: GBAWJYKBASXHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.856086
• LogD (pH = 7.4): 3.3973374
• Log P: 3.411828
• 摩尔折射率: 116.8697 cm^3
• 极化性: 45.459145 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.02
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6