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

• ChemBase编号: 719666
• 分子式: C27H24FN3O3
• 平均质量: 457.4961632
• 单一同位素质量: 457.18016986
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C27H24FN3O3/c1-17-23(13-30-27(33)21-6-2-4-8-24(21)28)20-10-11-31(14-18(20)12-29-17)15-19-16-34-25-9-5-3-7-22(25)26(19)32/h2-9,12,16H,10-11,13-15H2,1H3,(H,30,33)
• InChIKey: QMZPTVRIFCOFGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.188941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3399403
• LogD (pH = 7.4): 3.0869958
• Log P: 3.1125572
• 摩尔折射率: 128.3076 cm^3
• 极化性: 48.077087 Å^3
• 极化表面积: 71.53 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: 2.84
• LOG S: -5.2
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5