5-(oxolan-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 647971
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: s1c(C(=O)NCc2c(n3ncnc3)cccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N4O2S/c23-18(17-8-7-16(25-17)15-6-3-9-24-15)20-10-13-4-1-2-5-14(13)22-12-19-11-21-22/h1-2,4-5,7-8,11-12,15H,3,6,9-10H2,(H,20,23)
• InChIKey: NLQAVBMRYBTGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 5-(tetrahydro-2-furanyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.825707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.557899
• LogD (pH = 7.4): 2.5579948
• Log P: 2.5579963
• 摩尔折射率: 97.6338 cm^3
• 极化性: 36.79862 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5