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

• ChemBase编号: 509360
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1oc(cc1)C)c1c(ocn1)C(C)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)c1ncoc1C(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N4O4S/c1-10(2)15-14(18-9-24-15)17-19-16(13-5-4-11(3)25-13)20-21(17)12-6-7-26(22,23)8-12/h4-5,9-10,12H,6-8H2,1-3H3
• InChIKey: KQYCMVGDKQINAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methylfuran-2-yl)-5-[5-(propan-2-yl)-1,3-oxazol-4-yl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(5-isopropyl-1,3-oxazol-4-yl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(5-isopropyl-1,3-oxazol-4-yl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5260042
• LogD (pH = 7.4): 1.5260046
• Log P: 1.5260046
• 摩尔折射率: 127.2225 cm^3
• 极化性: 37.761395 Å^3
• 极化表面积: 104.02 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: 1.4
• LOG S: -3.14
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 4