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

• ChemBase编号: 465030
• 分子式: C24H24N4O4S
• 平均质量: 464.53676
• 单一同位素质量: 464.15182627
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1ccc(cc1)OC)SCc1ccccc1
• InChI: InChI=1S/C24H24N4O4S/c1-30-15-20-12-13-21(32-20)23(29)25-14-22-26-27-24(33-16-17-6-4-3-5-7-17)28(22)18-8-10-19(31-2)11-9-18/h3-13H,14-16H2,1-2H3,(H,25,29)
• InChIKey: BSJCLICIBDJMOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6850605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.279416
• LogD (pH = 7.4): 3.2794297
• Log P: 3.2794302
• 摩尔折射率: 139.33 cm^3
• 极化性: 49.07131 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.73
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8