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

• ChemBase编号: 623030
• 分子式: C33H32N4O3S
• 平均质量: 564.69718
• 单一同位素质量: 564.2195119
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C(c2ccccc2)Cc2ccc(cc2)O)nnc1SCCc1ccccc1
• InChI: InChI=1S/C33H32N4O3S/c1-40-29-14-8-13-27(22-29)37-31(35-36-33(37)41-20-19-24-9-4-2-5-10-24)23-34-32(39)30(26-11-6-3-7-12-26)21-25-15-17-28(38)18-16-25/h2-18,22,30,38H,19-21,23H2,1H3,(H,34,39)
• InChIKey: LZEZTPRJOMWVQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.5099683
• LogD (pH = 7.4): 6.5066457
• Log P: 6.510026
• 摩尔折射率: 175.5523 cm^3
• 极化性: 63.705063 Å^3
• 极化表面积: 89.27 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: 6
• 质子供体: 2
• Log P: 4.62
• LOG S: -7.54
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 11