N-[(8-methoxyquinolin-5-yl)methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 864063
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c(nc(s1)C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-11-17(24-12(2)20-11)18(22)21(3)10-13-7-8-15(23-4)16-14(13)6-5-9-19-16/h5-9H,10H2,1-4H3
• InChIKey: GZOAPIZZUXIOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.040837
• LogD (pH = 7.4): 2.0413551
• Log P: 2.0413618
• 摩尔折射率: 93.9516 cm^3
• 极化性: 36.877724 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: 1.18
• LOG S: -2.7
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4