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

• ChemBase编号: 733282
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: s1c(nnc1N)CC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)Cc2nnc(s2)N)C)cc(c1)C
• InChI: InChI=1S/C15H20N4O2S/c1-10-6-11(2)8-12(7-10)21-5-4-19(3)14(20)9-13-17-18-15(16)22-13/h6-8H,4-5,9H2,1-3H3,(H2,16,18)
• InChIKey: MOBRYBSLCCTEAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.930208
• LogD (pH = 7.4): 1.930211
• Log P: 1.9302111
• 摩尔折射率: 88.5979 cm^3
• 极化性: 32.633198 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.83
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6