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

• ChemBase编号: 600165
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SC)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1ccc(cc1)OC)SC
• InChI: InChI=1S/C18H20N4O4S/c1-24-11-14-8-9-15(26-14)17(23)19-10-16-20-21-18(27-3)22(16)12-4-6-13(25-2)7-5-12/h4-9H,10-11H2,1-3H3,(H,19,23)
• InChIKey: QSQNSJOYXNVYIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6587197
• LogD (pH = 7.4): 1.6587346
• Log P: 1.6587349
• 摩尔折射率: 114.6682 cm^3
• 极化性: 39.510494 Å^3
• 极化表面积: 91.41 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: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.89
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5