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

• ChemBase编号: 404590
• 分子式: C21H21N3O3S2
• 平均质量: 427.53974
• 单一同位素质量: 427.10243355
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3ccccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H21N3O3S2/c1-15-19(13-23-29(26,27)20-8-5-11-28-20)18-9-10-24(14-17(18)12-22-15)21(25)16-6-3-2-4-7-16/h2-8,11-12,23H,9-10,13-14H2,1H3
• InChIKey: DAAQEIREOKANPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-benzoyl-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide
• IUPAC传统名: N-[(7-benzoyl-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide
• 别名: N-[(7-benzoyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.280454
• LogD (pH = 7.4): 2.4317653
• Log P: 2.4499154
• 摩尔折射率: 113.2195 cm^3
• 极化性: 43.8265 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: 2.49
• LOG S: -4.75
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4