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

• ChemBase编号: 400680
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: n1c(sc(c1C)C)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H17N3OS2/c1-8-9(2)19-13(15-8)4-5-14-12(17)6-11-7-18-10(3)16-11/h7H,4-6H2,1-3H3,(H,14,17)
• InChIKey: PAONUGWASCFPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6635842
• LogD (pH = 7.4): 1.6660796
• Log P: 1.6661115
• 摩尔折射率: 76.8568 cm^3
• 极化性: 29.383778 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 1.54
• LOG S: -2.67
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5