N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 785415
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C21H22N2O2S/c1-23(21(24)19-12-14-6-3-4-8-18(14)26-19)13-15-9-10-17(25-2)20-16(15)7-5-11-22-20/h5,7,9-12H,3-4,6,8,13H2,1-2H3
• InChIKey: GJUXHOCOTGZAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4928346
• LogD (pH = 7.4): 4.493264
• Log P: 4.49327
• 摩尔折射率: 104.2371 cm^3
• 极化性: 40.70994 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4