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

• ChemBase编号: 502765
• 分子式: C18H17ClN4O3S
• 平均质量: 404.87058
• 单一同位素质量: 404.0709891
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccco2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C18H17ClN4O3S/c1-12(19)11-27-18-22-21-16(10-20-17(24)15-4-3-9-26-15)23(18)13-5-7-14(25-2)8-6-13/h3-9H,1,10-11H2,2H3,(H,20,24)
• InChIKey: PWXPOQQOMBQIAF-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)furan-2-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide

理论计算性质

JChem

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.836095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5712707
• LogD (pH = 7.4): 2.5712843
• Log P: 2.5712845
• 摩尔折射率: 117.3057 cm^3
• 极化性: 40.418476 Å^3

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.69