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

• ChemBase编号: 414138
• 分子式: C23H25N3O5S2
• 平均质量: 487.5917
• 单一同位素质量: 487.12356292
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)COc3c(OC)cccc3)CC2)cnc1C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C23H25N3O5S2/c1-16-19(13-25-33(28,29)23-8-5-11-32-23)18-9-10-26(14-17(18)12-24-16)22(27)15-31-21-7-4-3-6-20(21)30-2/h3-8,11-12,25H,9-10,13-15H2,1-2H3
• InChIKey: PMPVKLOSAPWOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({7-[(2-methoxyphenoxy)acetyl]-3-methyl-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): 1.7854904
• LogD (pH = 7.4): 1.9368229
• Log P: 1.9549733
• 摩尔折射率: 124.9743 cm^3
• 极化性: 49.119358 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.93
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6