2-{2-[(2,6-dimethylquinolin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 380672
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(c(nc(s1)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-10-4-5-15-13(8-10)14(9-11(2)21-15)18(23)20-7-6-16-22-12(3)17(26-16)19(24)25/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: OEQPXVUDIXPCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,6-dimethylquinolin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[(2,6-dimethylquinolin-4-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(2,6-dimethyl-4-quinolinyl)carbonyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.943267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0476202
• LogD (pH = 7.4): -1.0028265
• Log P: 1.5056732
• 摩尔折射率: 99.0663 cm^3
• 极化性: 38.477184 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.63
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 5