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

• ChemBase编号: 314999
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(CNC(=O)c3c(F)cccc3)c(nc2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)CC
• InChI: InChI=1S/C23H28FN3O2/c1-4-16(5-2)23(29)27-11-10-18-17(14-27)12-25-15(3)20(18)13-26-22(28)19-8-6-7-9-21(19)24/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3,(H,26,28)
• InChIKey: WQYXRJWZYRHENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: N-{[7-(2-ethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-fluorobenzamide
• 别名: N-{[7-(2-ethylbutanoyl)-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): 2.9984546
• LogD (pH = 7.4): 3.1666
• Log P: 3.169274
• 摩尔折射率: 111.8236 cm^3
• 极化性: 42.170982 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4