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

• ChemBase编号: 850164
• 分子式: C11H13N3OS3
• 平均质量: 299.43542
• 单一同位素质量: 299.02207505
• SMILES: c1(nc(cs1)C)SCC(=O)NCc1nc(cs1)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1scc(n1)C
• InChI: InChI=1S/C11H13N3OS3/c1-7-4-16-10(13-7)3-12-9(15)6-18-11-14-8(2)5-17-11/h4-5H,3,6H2,1-2H3,(H,12,15)
• InChIKey: OYIXYEWZKWQNCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.578479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.246873
• LogD (pH = 7.4): 1.2470564
• Log P: 1.2470613
• 摩尔折射率: 74.7807 cm^3
• 极化性: 28.884583 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: 1.42
• LOG S: -3.86
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5