2-(dimethylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 552335
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(csc1CC)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCc1scc(n1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C17H23N3OS/c1-5-15-19-14(11-22-15)10-18-17(21)16(20(3)4)13-8-6-7-12(2)9-13/h6-9,11,16H,5,10H2,1-4H3,(H,18,21)
• InChIKey: JOFXQHXWZNJFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.482373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9661727
• LogD (pH = 7.4): 2.5417063
• Log P: 2.8230753
• 摩尔折射率: 90.5571 cm^3
• 极化性: 34.995937 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.84
• LOG S: -3.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6