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

• ChemBase编号: 430727
• 分子式: C24H25ClN4O4S
• 平均质量: 500.9977
• 单一同位素质量: 500.12850398
• SMILES: n1(c(nnc1CNC(=O)/C=C\c1cc(c(cc1)OC)OC)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)/C=C\c2ccc(c(c2)OC)OC)nnc1SCC(=C)Cl
• InChI: InChI=1S/C24H25ClN4O4S/c1-16(25)15-34-24-28-27-22(29(24)18-7-9-19(31-2)10-8-18)14-26-23(30)12-6-17-5-11-20(32-3)21(13-17)33-4/h5-13H,1,14-15H2,2-4H3,(H,26,30)/b12-6-
• InChIKey: XXHMDZUSLZGLDF-SDQBBNPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7009387
• LogD (pH = 7.4): 3.7009528
• Log P: 3.700953
• 摩尔折射率: 147.5869 cm^3
• 极化性: 52.278732 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.63
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8