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

• ChemBase编号: 341172
• 分子式: C25H23F2N3O2
• 平均质量: 435.4658264
• 单一同位素质量: 435.17583343
• SMILES: N1(C(=O)Cc2cc(F)ccc2)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C25H23F2N3O2/c1-16-22(14-29-25(32)21-7-2-3-8-23(21)27)20-9-10-30(15-18(20)13-28-16)24(31)12-17-5-4-6-19(26)11-17/h2-8,11,13H,9-10,12,14-15H2,1H3,(H,29,32)
• InChIKey: ZLWPMFLEWZMNBP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.8428373
• LogD (pH = 7.4): 3.0109823
• Log P: 3.0136564
• 摩尔折射率: 118.3585 cm^3
• 极化性: 44.0817 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: 4.09
• LOG S: -6.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5