2-acetamido-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 409147
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CNC(=O)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CNC(=O)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-5-3-4-6-11(9)7-13-17-18-14(21-13)16-12(20)8-15-10(2)19/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,18,20)
• InChIKey: KTZHKVNXLYAEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-acetamido-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: 2-(acetylamino)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.275798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0357873
• LogD (pH = 7.4): 1.0352467
• Log P: 1.035795
• 摩尔折射率: 82.7328 cm^3
• 极化性: 30.204166 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.35
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5