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

• ChemBase编号: 578604
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)CC(N(CCc2n(ncn2)c2cc3c(OCCO3)cc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N4O4S/c1-20(14-5-9-26(22,23)11-14)6-4-17-18-12-19-21(17)13-2-3-15-16(10-13)25-8-7-24-15/h2-3,10,12,14H,4-9,11H2,1H3
• InChIKey: LHWAZZYXJLWGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-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): -1.0871028
• LogD (pH = 7.4): -0.1299007
• Log P: -0.08266322
• 摩尔折射率: 97.6713 cm^3
• 极化性: 38.653564 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.2
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5