3-[3-(5-methylfuran-2-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 521206
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(n(nc(n1)c1oc(cc1)C)C1CS(=O)(=O)CC1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)CN1CCOCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H22N4O4S/c1-12-2-3-14(24-12)16-17-15(10-19-5-7-23-8-6-19)20(18-16)13-4-9-25(21,22)11-13/h2-3,13H,4-11H2,1H3
• InChIKey: BLQLTEAVPBDEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methylfuran-2-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(5-methylfuran-2-yl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 4-{[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10924162
• LogD (pH = 7.4): -0.10760932
• Log P: -0.10758847
• 摩尔折射率: 114.5824 cm^3
• 极化性: 36.752 Å^3
• 极化表面积: 90.46 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: -0.1
• LOG S: -0.78
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4