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

• ChemBase编号: 652440
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCc1ccccc1
• InChI: InChI=1S/C25H30N4O3S/c1-25(2)15-19(13-14-32-25)23(30)26-16-22-27-28-24(33-17-18-7-5-4-6-8-18)29(22)20-9-11-21(31-3)12-10-20/h4-12,19H,13-17H2,1-3H3,(H,26,30)
• InChIKey: TVODJAWZYBRBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[5-(benzylthio)-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: 13.262053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6873746
• LogD (pH = 7.4): 3.687388
• Log P: 3.6873887
• 摩尔折射率: 142.6317 cm^3
• 极化性: 51.29827 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: 2.24
• LOG S: -6.33
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7