N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 784592
• 分子式: C16H14N6O2S2
• 平均质量: 386.45136
• 单一同位素质量: 386.06196572
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H14N6O2S2/c1-22(7-10-2-4-12-13(6-10)21-26-20-12)15(23)14-5-3-11(24-14)8-25-16-17-9-18-19-16/h2-6,9H,7-8H2,1H3,(H,17,18,19)
• InChIKey: NEGIJKJGTAPKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.817565
• LogD (pH = 7.4): 1.8038416
• Log P: 1.8179213
• 摩尔折射率: 102.5122 cm^3
• 极化性: 38.26715 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.02
• LOG S: -2.88
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6