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

• ChemBase编号: 421435
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1c1cccc(c1)OC)SCCc1ccccc1
• InChI: InChI=1S/C25H26N4O4S/c1-31-17-21-11-12-22(33-21)24(30)26-16-23-27-28-25(34-14-13-18-7-4-3-5-8-18)29(23)19-9-6-10-20(15-19)32-2/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: OOHRVIBYLFRNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5680766
• LogD (pH = 7.4): 3.568091
• Log P: 3.5680914
• 摩尔折射率: 144.085 cm^3
• 极化性: 50.83949 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -7.11
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 9