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

• ChemBase编号: 326863
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)c1oc(cc1)COC)Cc1ccccc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc(n1C)SCc1ccc(cc1)OC)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-30-24(28-29-26(30)35-17-19-9-11-20(33-3)12-10-19)22(15-18-7-5-4-6-8-18)27-25(31)23-14-13-21(34-23)16-32-2/h4-14,22H,15-17H2,1-3H3,(H,27,31)
• InChIKey: ZESOFCUNXHPTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8465376
• LogD (pH = 7.4): 3.846562
• Log P: 3.8465624
• 摩尔折射率: 138.346 cm^3
• 极化性: 52.00465 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: 2.32
• LOG S: -6.69
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 9