1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 337240
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)CS(=O)(=O)C
• Canonical SMILES: CC(Cc1nn(c(n1)CS(=O)(=O)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(2)8-15-17-16(10-24(3,20)21)19(18-15)12-4-5-13-14(9-12)23-7-6-22-13/h4-5,9,11H,6-8,10H2,1-3H3
• InChIKey: YAKKMLFOGKSFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7454468
• LogD (pH = 7.4): 1.7454578
• Log P: 1.745458
• 摩尔折射率: 91.1177 cm^3
• 极化性: 36.006035 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.891872
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 1.52
• LOG S: -3.06
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6