N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 773897
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: c12c(n(c(=O)c(c1)c1cc(c(cc1)F)C)C)CCN(C2)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1)cc(c(=O)n2C)c1ccc(c(c1)C)F
• InChI: InChI=1S/C23H24FN3O2S/c1-14-10-16(4-6-20(14)24)19-11-17-12-27(9-8-21(17)26(3)23(19)29)13-18-5-7-22(30-18)25-15(2)28/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,28)
• InChIKey: COFIMIHJTLVZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[3-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.341765
• LogD (pH = 7.4): 2.811211
• Log P: 3.0108461
• 摩尔折射率: 119.9275 cm^3
• 极化性: 44.175144 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.07
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4