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

• ChemBase编号: 320150
• 分子式: C22H21F2N3O3S2
• 平均质量: 477.5472464
• 单一同位素质量: 477.09923999
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3cc(c(cc3)F)F)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H21F2N3O3S2/c1-14-19(11-26-32(29,30)17-5-7-31-13-17)18-4-6-27(12-16(18)10-25-14)22(28)9-15-2-3-20(23)21(24)8-15/h2-3,5,7-8,10,13,26H,4,6,9,11-12H2,1H3
• InChIKey: NWJJAUOJMPILKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({7-[(3,4-difluorophenyl)acetyl]-3-methyl-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): 2.3801675
• LogD (pH = 7.4): 2.5440857
• Log P: 2.5494888
• 摩尔折射率: 118.5438 cm^3
• 极化性: 45.320953 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: 4.0
• LOG S: -5.46
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5