N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(methylamino)acetamide

• ChemBase编号: 450975
• 分子式: C11H19N3OS
• 平均质量: 241.35306
• 单一同位素质量: 241.12488324
• SMILES: n1c(sc(c1C)C)C(NC(=O)CNC)CC
• Canonical SMILES: CNCC(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C11H19N3OS/c1-5-9(14-10(15)6-12-4)11-13-7(2)8(3)16-11/h9,12H,5-6H2,1-4H3,(H,14,15)
• InChIKey: JAVVFYQFMIMVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(methylamino)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(methylamino)acetamide
• 别名: N~1~-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.972382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9444686
• LogD (pH = 7.4): -0.3870606
• Log P: 1.0267882
• 摩尔折射率: 65.3106 cm^3
• 极化性: 25.42199 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5