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

• ChemBase编号: 861170
• 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(CCc1ccncc1)C
• Canonical SMILES: O=C(N(CCc1ccncc1)C)CSc1scc(n1)C
• InChI: InChI=1S/C14H17N3OS2/c1-11-9-19-14(16-11)20-10-13(18)17(2)8-5-12-3-6-15-7-4-12/h3-4,6-7,9H,5,8,10H2,1-2H3
• InChIKey: LZPWUCYMCUSQRM-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-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-(2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.792433
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5620642
• LogD (pH = 7.4): 1.6766601
• Log P: 1.6783967
• 摩尔折射率: 83.1486 cm^3
• 极化性: 32.060047 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.12
• LOG S: -1.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6