2-{5-[5-(hydroxymethyl)furan-2-yl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 691535
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2sc(nc2cc1)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1c1ccc2c(c1)sc(n2)C)CC(=O)N
• InChI: InChI=1S/C17H15N5O3S/c1-9-19-12-4-2-10(6-14(12)26-9)22-17(13-5-3-11(8-23)25-13)20-16(21-22)7-15(18)24/h2-6,23H,7-8H2,1H3,(H2,18,24)
• InChIKey: WANJZXNHALAFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(hydroxymethyl)furan-2-yl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[5-(hydroxymethyl)furan-2-yl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[5-(hydroxymethyl)-2-furyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.671248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3966143
• LogD (pH = 7.4): 1.4000599
• Log P: 1.4001043
• 摩尔折射率: 106.0818 cm^3
• 极化性: 38.081383 Å^3
• 极化表面积: 120.06 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 5