N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 643811
• 分子式: C20H17N3O2S
• 平均质量: 363.43288
• 单一同位素质量: 363.1041478
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cc2scnc2cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C20H17N3O2S/c1-23(20(24)13-5-7-16-18(10-13)26-12-22-16)11-14-6-8-17(25-2)19-15(14)4-3-9-21-19/h3-10,12H,11H2,1-2H3
• InChIKey: BFXHBPUEXNMKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.135412
• LogD (pH = 7.4): 3.1359143
• Log P: 3.1359208
• 摩尔折射率: 100.9976 cm^3
• 极化性: 40.88178 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.34
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4