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

• ChemBase编号: 499320
• 分子式: C21H19F2N3O3S2
• 平均质量: 463.5206664
• 单一同位素质量: 463.08358992
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3c(c(F)ccc3)F)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cscc1)CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C21H19F2N3O3S2/c1-13-18(10-25-31(28,29)15-6-8-30-12-15)16-5-7-26(11-14(16)9-24-13)21(27)17-3-2-4-19(22)20(17)23/h2-4,6,8-9,12,25H,5,7,10-11H2,1H3
• InChIKey: CHXBBZGXNHHERH-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}thiophene-3-sulfonamide
• IUPAC传统名: N-{[7-(2,3-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• 别名: N-{[7-(2,3-difluorobenzoyl)-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): 2.4000258
• LogD (pH = 7.4): 2.5639207
• Log P: 2.5693233
• 摩尔折射率: 114.4924 cm^3
• 极化性: 43.29646 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: 2.81
• LOG S: -5.51
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4