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

• ChemBase编号: 375529
• 分子式: C25H23ClFN3O3
• 平均质量: 467.9198232
• 单一同位素质量: 467.14119751
• SMILES: N1(C(=O)COc2c(Cl)cccc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)COc1ccccc1Cl
• InChI: InChI=1S/C25H23ClFN3O3/c1-16-20(13-29-25(32)19-6-2-4-8-22(19)27)18-10-11-30(14-17(18)12-28-16)24(31)15-33-23-9-5-3-7-21(23)26/h2-9,12H,10-11,13-15H2,1H3,(H,29,32)
• InChIKey: DKGSSRYDCLFHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[2-(2-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-({7-[(2-chlorophenoxy)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: 13.173805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9867463
• LogD (pH = 7.4): 3.1548889
• Log P: 3.1575627
• 摩尔折射率: 124.1871 cm^3
• 极化性: 47.003548 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6