N-(2,6-dichloropyridin-3-yl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide

• ChemBase编号: 86861
• 分子式: C17H13Cl2N5O4S
• 平均质量: 454.28722
• 单一同位素质量: 453.00653028
• SMILES: n1(c2ccc3c(c2)OCCO3)c(n[nH]c1=O)SCC(=O)Nc1c(nc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(nc1Cl)Cl)CSc1n[nH]c(=O)n1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13Cl2N5O4S/c18-13-4-2-10(15(19)21-13)20-14(25)8-29-17-23-22-16(26)24(17)9-1-3-11-12(7-9)28-6-5-27-11/h1-4,7H,5-6,8H2,(H,20,25)(H,22,26)
• InChIKey: NHUHHQLYEINEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dichloropyridin-3-yl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• IUPAC传统名: N-(2,6-dichloropyridin-3-yl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• 别名: N1-(2,6-dichloro-3-pyridyl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulphanyl}acetamide

登记号

• MDL号: MFCD01313572
• PubChem SID: 162073977
• PubChem CID: 2800530

理论计算性质

• Acid pKa: 9.126979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.240457
• LogD (pH = 7.4): 3.2330945
• Log P: 3.240552
• 摩尔折射率: 110.8014 cm^3
• 极化性: 41.427063 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true