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

• ChemBase编号: 475815
• 分子式: C28H30N4O4S
• 平均质量: 518.6272
• 单一同位素质量: 518.19877646
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)Cc2cc(OC)ccc2OC)nnc1SCCc1ccccc1
• InChI: InChI=1S/C28H30N4O4S/c1-34-23-11-7-10-22(18-23)32-26(30-31-28(32)37-15-14-20-8-5-4-6-9-20)19-29-27(33)17-21-16-24(35-2)12-13-25(21)36-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,29,33)
• InChIKey: VAXXUCZPCCPZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.376875
• LogD (pH = 7.4): 4.3768888
• Log P: 4.3768897
• 摩尔折射率: 157.2273 cm^3
• 极化性: 56.68171 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.41
• LOG S: -7.08
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9