2-(8-methoxy-2-methylquinolin-5-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 392910
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: n1c(csc1c1c2c(nc(cc2)C)c(cc1)OC)C(=O)N
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H13N3O2S/c1-8-3-4-9-10(5-6-12(20-2)13(9)17-8)15-18-11(7-21-15)14(16)19/h3-7H,1-2H3,(H2,16,19)
• InChIKey: LUDAAFUOBMYNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)-1,3-thiazole-4-carboxamide
• 别名: 2-(8-methoxy-2-methylquinolin-5-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.369829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0227404
• LogD (pH = 7.4): 2.0246289
• Log P: 2.024653
• 摩尔折射率: 90.0504 cm^3
• 极化性: 32.12557 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.17
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3