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

• ChemBase编号: 483040
• 分子式: C22H21ClN4O4S
• 平均质量: 472.94454
• 单一同位素质量: 472.09720385
• SMILES: n1(c(nnc1CNC(=O)Cc1cc2c(OCO2)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H21ClN4O4S/c1-14(23)12-32-22-26-25-20(27(22)16-4-6-17(29-2)7-5-16)11-24-21(28)10-15-3-8-18-19(9-15)31-13-30-18/h3-9H,1,10-13H2,2H3,(H,24,28)
• InChIKey: VYDIBSCYAUWYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1144228
• LogD (pH = 7.4): 3.1144323
• Log P: 3.1144369
• 摩尔折射率: 134.7331 cm^3
• 极化性: 48.053886 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.67
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8