2-amino-N-(2-hydroxyethyl)-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 476710
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCO)c(nc(s1)N)C
• Canonical SMILES: OCCN(C(=O)c1sc(nc1C)N)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H19N3O2S2/c1-10-13(22-15(16)17-10)14(20)18(7-8-19)9-11-3-5-12(21-2)6-4-11/h3-6,19H,7-9H2,1-2H3,(H2,16,17)
• InChIKey: TVDJNQCBCSMNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-hydroxyethyl)-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-hydroxyethyl)-4-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-(2-hydroxyethyl)-4-methyl-N-[4-(methylthio)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7094374
• LogD (pH = 7.4): 1.7117237
• Log P: 1.7117529
• 摩尔折射率: 92.3513 cm^3
• 极化性: 34.496033 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5