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

• ChemBase编号: 771089
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N4O3S/c1-19(2)11-13(9-10-26-19)17(24)20-12-16-21-22-18(27-4)23(16)14-5-7-15(25-3)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,20,24)
• InChIKey: LNESILFLQPBKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.066678
• LogD (pH = 7.4): 2.0666928
• Log P: 2.0666935
• 摩尔折射率: 117.9699 cm^3
• 极化性: 41.713264 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -4.47
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4