N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 354111
• 分子式: C25H22F3N3O2
• 平均质量: 453.4562896
• 单一同位素质量: 453.16641162
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H22F3N3O2/c1-15-20(13-30-25(33)19-4-2-3-5-21(19)26)18-8-9-31(14-17(18)12-29-15)24(32)11-16-6-7-22(27)23(28)10-16/h2-7,10,12H,8-9,11,13-14H2,1H3,(H,30,33)
• InChIKey: OLRQBWSKJBJOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[2-(3,4-difluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-({7-[(3,4-difluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.173993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9855392
• LogD (pH = 7.4): 3.1536844
• Log P: 3.1563582
• 摩尔折射率: 118.5749 cm^3
• 极化性: 43.81068 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5