3-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 559210
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)CN(C1CS(=O)(=O)CC1)C
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-18-17(10-20(2)14-5-8-26(22,23)11-14)21(19-12)13-3-4-15-16(9-13)25-7-6-24-15/h3-4,9,14H,5-8,10-11H2,1-2H3
• InChIKey: HQXGCNBYSJOEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.15041944
• LogD (pH = 7.4): 0.21454252
• Log P: 0.21542443
• 摩尔折射率: 97.5963 cm^3
• 极化性: 38.65192 Å^3
• 极化表面积: 86.55 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: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.46
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4