N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 855596
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1(c(nnc1CNC(=O)C1OCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1CCCO1
• InChI: InChI=1S/C16H20N4O3S/c1-22-12-7-5-11(6-8-12)20-14(18-19-16(20)24-2)10-17-15(21)13-4-3-9-23-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,21)
• InChIKey: JGIVJEROYJKFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.412229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3921529
• LogD (pH = 7.4): 1.3921643
• Log P: 1.3921683
• 摩尔折射率: 103.9019 cm^3
• 极化性: 36.20111 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.1
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4