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

• ChemBase编号: 430478
• 分子式: C22H23ClN4O4S
• 平均质量: 474.96042
• 单一同位素质量: 474.11285392
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H23ClN4O4S/c1-14(23)13-32-22-26-25-19(27(22)15-8-10-16(29-2)11-9-15)12-24-21(28)17-6-5-7-18(30-3)20(17)31-4/h5-11H,1,12-13H2,2-4H3,(H,24,28)
• InChIKey: BCJFAVBSEJXWMJ-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)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.627774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1956816
• LogD (pH = 7.4): 3.195695
• Log P: 3.1956954
• 摩尔折射率: 137.8412 cm^3
• 极化性: 48.569008 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.33
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7