2-fluoro-N-({7-[3-(1H-indol-3-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

• ChemBase编号: 629174
• 分子式: C28H27FN4O2
• 平均质量: 470.5379832
• 单一同位素质量: 470.21180434
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H27FN4O2/c1-18-24(16-32-28(35)23-7-2-4-8-25(23)29)21-12-13-33(17-20(21)15-30-18)27(34)11-10-19-14-31-26-9-5-3-6-22(19)26/h2-9,14-15,31H,10-13,16-17H2,1H3,(H,32,35)
• InChIKey: QYYYSUNGYTZCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2434657
• LogD (pH = 7.4): 3.411611
• Log P: 3.414285
• 摩尔折射率: 133.8296 cm^3
• 极化性: 51.424484 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -7.01
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6