N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2,6-dimethoxybenzamide

• ChemBase编号: 509278
• 分子式: C23H25ClN4O4S
• 平均质量: 488.987
• 单一同位素质量: 488.12850398
• SMILES: n1(c(nnc1CCNC(=O)c1c(OC)cccc1OC)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2c(OC)cccc2OC)nnc1SCC(=C)Cl
• InChI: InChI=1S/C23H25ClN4O4S/c1-15(24)14-33-23-27-26-20(28(23)16-8-10-17(30-2)11-9-16)12-13-25-22(29)21-18(31-3)6-5-7-19(21)32-4/h5-11H,1,12-14H2,2-4H3,(H,25,29)
• InChIKey: HBTGHKALIPBTDK-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)-2,6-dimethoxybenzamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2,6-dimethoxybenzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.381857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4326823
• LogD (pH = 7.4): 3.4327075
• Log P: 3.4327083
• 摩尔折射率: 142.5406 cm^3
• 极化性: 50.406464 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.62
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8