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

• ChemBase编号: 683514
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(nc(cs1)C)SCC(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)CSc1scc(n1)C
• InChI: InChI=1S/C14H17N3OS2/c1-10-8-19-14(16-10)20-9-13(18)17(3)11(2)12-4-6-15-7-5-12/h4-8,11H,9H2,1-3H3
• InChIKey: XORAUKLDHOWBSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.71665
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6980499
• LogD (pH = 7.4): 1.8047142
• Log P: 1.8063105
• 摩尔折射率: 82.8124 cm^3
• 极化性: 32.057644 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.15
• LOG S: -1.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5