5-(2-chlorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 612056
• 分子式: C16H14ClN3O2S
• 平均质量: 347.81926
• 单一同位素质量: 347.04952538
• SMILES: c1(oc(C(=O)NCCc2nnc(s2)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3O2S/c1-10-19-20-15(23-10)8-9-18-16(21)14-7-6-13(22-14)11-4-2-3-5-12(11)17/h2-7H,8-9H2,1H3,(H,18,21)
• InChIKey: BLQHHRUZPFTWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.4723835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2118402
• LogD (pH = 7.4): 2.211843
• Log P: 2.211843
• 摩尔折射率: 90.6534 cm^3
• 极化性: 34.847324 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5