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

• ChemBase编号: 342215
• 分子式: C22H23N3O3S2
• 平均质量: 441.56632
• 单一同位素质量: 441.11808361
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3ccc(cc3)C)CC2)cnc1C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C22H23N3O3S2/c1-15-3-5-17(6-4-15)22(26)25-9-7-20-18(13-25)11-23-16(2)21(20)12-24-30(27,28)19-8-10-29-14-19/h3-6,8,10-11,14,24H,7,9,12-13H2,1-2H3
• InChIKey: HUKMDFSGFXIUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6280434
• LogD (pH = 7.4): 2.7919383
• Log P: 2.7973409
• 摩尔折射率: 119.1008 cm^3
• 极化性: 45.578938 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.31
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4