N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 743437
• 分子式: C24H23F2N3O3S
• 平均质量: 471.5195264
• 单一同位素质量: 471.14281905
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1Cc2c(c(CNS(=O)(=O)Cc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C24H23F2N3O3S/c1-16-21(13-28-33(31,32)15-17-6-3-2-4-7-17)19-10-11-29(14-18(19)12-27-16)24(30)20-8-5-9-22(25)23(20)26/h2-9,12,28H,10-11,13-15H2,1H3
• InChIKey: FGOKISQBZKRXQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3817132
• LogD (pH = 7.4): 2.5475495
• Log P: 2.5510178
• 摩尔折射率: 121.974 cm^3
• 极化性: 46.38805 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: 2.7
• LOG S: -6.13
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5