1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-methanesulfonylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 707482
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: n1(c(ncn1)Cc1ccc(S(=O)(=O)C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)Cc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17N3O4S/c1-26(22,23)15-5-2-13(3-6-15)10-18-19-12-20-21(18)14-4-7-16-17(11-14)25-9-8-24-16/h2-7,11-12H,8-10H2,1H3
• InChIKey: UTNHTNHAYSIVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.701681
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6832165
• LogD (pH = 7.4): 1.6833881
• Log P: 1.6833903
• 摩尔折射率: 97.7174 cm^3
• 极化性: 38.179295 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 4