2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(2-methylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase编号: 793198
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: s1c(nnc1N)CC(=O)NC(c1sccc1)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ccccc1C)c1cccs1)Cc1nnc(s1)N
• InChI: InChI=1S/C16H16N4OS2/c1-10-5-2-3-6-11(10)15(12-7-4-8-22-12)18-13(21)9-14-19-20-16(17)23-14/h2-8,15H,9H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: CGJKJZJAWKKJJZ-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-methylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(2-methylphenyl)(thiophen-2-yl)methyl]acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(2-methylphenyl)(2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.22694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9706557
• LogD (pH = 7.4): 2.9706528
• Log P: 2.9706585
• 摩尔折射率: 93.8931 cm^3
• 极化性: 34.74337 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5