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

• ChemBase编号: 409382
• 分子式: C23H25N3O4S2
• 平均质量: 471.5923
• 单一同位素质量: 471.1286483
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)COc3ccc(cc3)C)CC2)cnc1C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C23H25N3O4S2/c1-16-3-5-19(6-4-16)30-14-23(27)26-9-7-21-18(13-26)11-24-17(2)22(21)12-25-32(28,29)20-8-10-31-15-20/h3-6,8,10-11,15,25H,7,9,12-14H2,1-2H3
• InChIKey: DLSIVCFPGCKWGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2907512
• LogD (pH = 7.4): 2.454667
• Log P: 2.4600701
• 摩尔折射率: 124.3924 cm^3
• 极化性: 48.328667 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.54272

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.67
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6