N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 671290
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)C1=CCCC1
• InChI: InChI=1S/C23H24FN3O2/c1-15-20(13-26-22(28)19-8-4-5-9-21(19)24)18-10-11-27(14-17(18)12-25-15)23(29)16-6-2-3-7-16/h4-6,8-9,12H,2-3,7,10-11,13-14H2,1H3,(H,26,28)
• InChIKey: ZOJZNIDFIHIELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• 别名: N-{[7-(1-cyclopenten-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3851395
• LogD (pH = 7.4): 2.5532622
• Log P: 2.5559359
• 摩尔折射率: 110.8973 cm^3
• 极化性: 41.20423 Å^3
• 极化表面积: 62.3 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: 1.9
• LOG S: -6.19
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4