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

• ChemBase编号: 848116
• 分子式: C19H19ClN4O3S
• 平均质量: 418.89716
• 单一同位素质量: 418.08663917
• SMILES: n1(c(nnc1CCNC(=O)c1cocc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2cocc2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C19H19ClN4O3S/c1-13(20)12-28-19-23-22-17(7-9-21-18(25)14-8-10-27-11-14)24(19)15-3-5-16(26-2)6-4-15/h3-6,8,10-11H,1,7,9,12H2,2H3,(H,21,25)
• InChIKey: OCNVVYOOWVJOFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8882704
• LogD (pH = 7.4): 2.888296
• Log P: 2.8882961
• 摩尔折射率: 122.1276 cm^3
• 极化性: 42.249714 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.75
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8