ethyl 5-({[(1,3,4-thiadiazol-2-yl)carbamoyl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 853011
• 分子式: C11H12N4O4S
• 平均质量: 296.30238
• 单一同位素质量: 296.05792588
• SMILES: c1(scnn1)NC(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)Nc1nncs1
• InChI: InChI=1S/C11H12N4O4S/c1-2-18-9(16)8-4-3-7(19-8)5-12-10(17)14-11-15-13-6-20-11/h3-4,6H,2,5H2,1H3,(H2,12,14,15,17)
• InChIKey: XRDYAFLIRIUASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[(1,3,4-thiadiazol-2-yl)carbamoyl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[(1,3,4-thiadiazol-2-yl)carbamoyl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-({[(1,3,4-thiadiazol-2-ylamino)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 10.238569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6253808
• LogD (pH = 7.4): 0.6247906
• Log P: 0.6253886
• 摩尔折射率: 72.9538 cm^3
• 极化性: 26.25958 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.33
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6