N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 693183
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1c1n[nH]cn1)Cc1sccc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-6-9-24-15(12)10-21(7-8-22)17(23)14-5-3-2-4-13(14)16-18-11-19-20-16/h2-6,9,11,22H,7-8,10H2,1H3,(H,18,19,20)
• InChIKey: MELNGXAUCZWEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.8225355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6564505
• LogD (pH = 7.4): 2.640883
• Log P: 2.6566923
• 摩尔折射率: 106.0384 cm^3
• 极化性: 35.527397 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.8
• LOG S: -2.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6