2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 834146
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1n[nH]c(n1)NC(=O)C)Cc1cccs1
• InChI: InChI=1S/C14H19N5O3S/c1-10(20)15-14-16-12(17-18-14)8-13(21)19(5-6-22-2)9-11-4-3-7-23-11/h3-4,7H,5-6,8-9H2,1-2H3,(H2,15,16,17,18,20)
• InChIKey: ZGOCHNQINONSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetamido-1H-1,2,4-triazol-3-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[5-(acetylamino)-1H-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 6.7962513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.176291
• LogD (pH = 7.4): 0.5432544
• Log P: 1.1970919
• 摩尔折射率: 88.3859 cm^3
• 极化性: 32.46492 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.1
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8