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

• ChemBase编号: 726891
• 分子式: C21H27ClN4O3S
• 平均质量: 450.98208
• 单一同位素质量: 450.14923942
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H27ClN4O3S/c1-14(22)13-30-20-25-24-18(26(20)16-5-7-17(28-4)8-6-16)12-23-19(27)15-9-10-29-21(2,3)11-15/h5-8,15H,1,9-13H2,2-4H3,(H,23,27)
• InChIKey: HILOKCXTFJQUOR-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)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.747296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.775007
• LogD (pH = 7.4): 2.7750192
• Log P: 2.775021
• 摩尔折射率: 132.052 cm^3
• 极化性: 46.997295 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.73
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7