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

• ChemBase编号: 715385
• 分子式: C22H21ClFN3O3S2
• 平均质量: 494.0018432
• 单一同位素质量: 493.06968945
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)Cc3c(cc(cc3)F)Cl)CC2)cnc1C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C22H21ClFN3O3S2/c1-14-19(12-26-32(29,30)22-3-2-8-31-22)18-6-7-27(13-16(18)11-25-14)21(28)9-15-4-5-17(24)10-20(15)23/h2-5,8,10-11,26H,6-7,9,12-13H2,1H3
• InChIKey: FSQHKTYGGIXUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({7-[(2-chloro-4-fluorophenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.007342
• LogD (pH = 7.4): 3.1586769
• Log P: 3.1768274
• 摩尔折射率: 122.2921 cm^3
• 极化性: 47.514656 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.61
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5