N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide

• ChemBase编号: 589897
• 分子式: C21H24ClN3O2S
• 平均质量: 417.95216
• 单一同位素质量: 417.1277757
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)c1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1N(C)C)Cl
• InChI: InChI=1S/C21H24ClN3O2S/c1-14-7-10-28-19(14)21(26)25(8-9-27-4)13-16-11-15-5-6-17(22)12-18(15)23-20(16)24(2)3/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: VSGQISBTJYBPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
• 别名: N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.777801
• LogD (pH = 7.4): 4.8384075
• Log P: 4.839239
• 摩尔折射率: 115.9852 cm^3
• 极化性: 44.531246 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5