3-(2-{3-benzyl-1-[(4-fluorophenyl)methyl]-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 503666
• 分子式: C26H23FN4O4
• 平均质量: 474.4836232
• 单一同位素质量: 474.17033346
• SMILES: n1(c2c(cc(c1=O)Cc1ccccc1)CN(C(=O)C[n+]1noc(c1)[O-])CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c2CCN(Cc2cc(c1=O)Cc1ccccc1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C26H23FN4O4/c27-22-8-6-19(7-9-22)14-31-23-10-11-29(24(32)16-30-17-25(33)35-28-30)15-21(23)13-20(26(31)34)12-18-4-2-1-3-5-18/h1-9,13,17H,10-12,14-16H2
• InChIKey: PQHMQXBNORUJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-benzyl-1-[(4-fluorophenyl)methyl]-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{3-benzyl-1-[(4-fluorophenyl)methyl]-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[3-benzyl-1-(4-fluorobenzyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7926757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6978682
• LogD (pH = 7.4): -1.6978693
• Log P: -1.683133
• 摩尔折射率: 159.883 cm^3
• 极化性: 47.509922 Å^3
• 极化表面积: 93.59 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.47
• 极化表面积: 95.28 Å^2
• 可自由旋转的化学键: 7