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

• ChemBase编号: 586834
• 分子式: C22H21N3O4S2
• 平均质量: 455.54984
• 单一同位素质量: 455.09734817
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)C(=O)c3ccccc3)CC2)cnc1C
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C22H21N3O4S2/c1-15-19(13-24-31(28,29)20-8-5-11-30-20)18-9-10-25(14-17(18)12-23-15)22(27)21(26)16-6-3-2-4-7-16/h2-8,11-12,24H,9-10,13-14H2,1H3
• InChIKey: DIEMBCPYNAJFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-oxo-2-phenylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[3-methyl-7-(2-oxo-2-phenylacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({3-methyl-7-[oxo(phenyl)acetyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1401165
• LogD (pH = 7.4): 2.2914243
• Log P: 2.3095741
• 摩尔折射率: 118.161 cm^3
• 极化性: 45.954742 Å^3
• 极化表面积: 96.44 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: 1
• Log P: 2.02
• LOG S: -4.54
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 5