2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide

• ChemBase编号: 329693
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: s1c(nnc1N)SCC(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C15H20N4O2S2/c1-3-11-6-4-5-7-12(11)21-9-8-19(2)13(20)10-22-15-18-17-14(16)23-15/h4-7H,3,8-10H2,1-2H3,(H2,16,17)
• InChIKey: NPVOUQNFLNZOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(2-ethylphenoxy)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.450419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.32518
• LogD (pH = 7.4): 2.3251817
• Log P: 2.3251817
• 摩尔折射率: 95.8373 cm^3
• 极化性: 35.792316 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 8