N-{[3-methyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 322798
• 分子式: C18H19N5O4S2
• 平均质量: 433.50456
• 单一同位素质量: 433.08784611
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3nonc3C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1nonc1C
• InChI: InChI=1S/C18H19N5O4S2/c1-11-15(9-20-29(25,26)16-4-3-7-28-16)14-5-6-23(10-13(14)8-19-11)18(24)17-12(2)21-27-22-17/h3-4,7-8,20H,5-6,9-10H2,1-2H3
• InChIKey: QNGMUMGIOABWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({3-methyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38652152
• LogD (pH = 7.4): 0.53783125
• Log P: 0.5559813
• 摩尔折射率: 107.8096 cm^3
• 极化性: 40.875282 Å^3
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 4