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

• ChemBase编号: 454144
• 分子式: C23H25ClN4O4S
• 平均质量: 488.987
• 单一同位素质量: 488.12850398
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)Cc2cc(OC)ccc2OC)nnc1SCC(=C)Cl
• InChI: InChI=1S/C23H25ClN4O4S/c1-15(24)14-33-23-27-26-21(28(23)17-5-7-18(30-2)8-6-17)13-25-22(29)12-16-11-19(31-3)9-10-20(16)32-4/h5-11H,1,12-14H2,2-4H3,(H,25,29)
• InChIKey: VGWIZABWFHHSJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.485588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1758468
• LogD (pH = 7.4): 3.1758575
• Log P: 3.175861
• 摩尔折射率: 141.8926 cm^3
• 极化性: 50.611324 Å^3
• 极化表面积: 87.5 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: 2.69
• LOG S: -6.09
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8