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

• ChemBase编号: 316124
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(nc(n(n1)CCCC)CN(C1CS(=O)(=O)CC1)C)c1oc(cc1)C
• Canonical SMILES: CCCCn1nc(nc1CN(C1CCS(=O)(=O)C1)C)c1ccc(o1)C
• InChI: InChI=1S/C17H26N4O3S/c1-4-5-9-21-16(11-20(3)14-8-10-25(22,23)12-14)18-17(19-21)15-7-6-13(2)24-15/h6-7,14H,4-5,8-12H2,1-3H3
• InChIKey: GDUUWBAEGPVOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-butyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-{[1-butyl-3-(5-methyl-2-furyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3462123
• LogD (pH = 7.4): 1.4467899
• Log P: 1.4482353
• 摩尔折射率: 119.3815 cm^3
• 极化性: 38.502766 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.38
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7