N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 554550
• 分子式: C13H17N3OS3
• 平均质量: 327.48858
• 单一同位素质量: 327.05337518
• SMILES: c1(nc(cs1)C)SCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1csc(n1)SCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H17N3OS3/c1-9-6-18-13(15-9)19-7-12(17)16(3)5-4-11-10(2)14-8-20-11/h6,8H,4-5,7H2,1-3H3
• InChIKey: LTPXDRZXDNGUGV-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-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.792133
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8183037
• LogD (pH = 7.4): 1.8186669
• Log P: 1.8186716
• 摩尔折射率: 84.9999 cm^3
• 极化性: 32.54153 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: 2.3
• LOG S: -3.55
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6