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

• ChemBase编号: 844696
• 分子式: C23H22FN3O3S2
• 平均质量: 471.5674832
• 单一同位素质量: 471.1086618
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)/C(=C/c3ccccc3)/F)CC2)cnc1C
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C23H22FN3O3S2/c1-16-21(13-26-32(29,30)19-8-10-31-15-19)20-7-9-27(14-18(20)12-25-16)23(28)22(24)11-17-5-3-2-4-6-17/h2-6,8,10-12,15,26H,7,9,13-14H2,1H3/b22-11-
• InChIKey: FEVKIAJHAAZIRP-JJFYIABZSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-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): 2.5474918
• LogD (pH = 7.4): 2.711384
• Log P: 2.7167866
• 摩尔折射率: 124.0082 cm^3
• 极化性: 47.2671 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: 3.92
• LOG S: -5.58
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5