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

• ChemBase编号: 491584
• 分子式: C24H27ClN4O3S
• 平均质量: 487.01418
• 单一同位素质量: 486.14923942
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)CCc2ccccc2OC)nnc1SCC(=C)Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-17(25)16-33-24-28-27-22(29(24)19-9-11-20(31-2)12-10-19)14-15-26-23(30)13-8-18-6-4-5-7-21(18)32-3/h4-7,9-12H,1,8,13-16H2,2-3H3,(H,26,30)
• InChIKey: ZWJCXZBPHVJRAR-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)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.793486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0150876
• LogD (pH = 7.4): 4.0151134
• Log P: 4.0151134
• 摩尔折射率: 144.7298 cm^3
• 极化性: 51.761097 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.83
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10