N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide

• ChemBase编号: 665605
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)c4c(F)cccc4)c(nc3)C)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)Cc1c(C)noc1C
• InChI: InChI=1S/C24H25FN4O3/c1-14-21(12-27-24(31)19-6-4-5-7-22(19)25)18-8-9-29(13-17(18)11-26-14)23(30)10-20-15(2)28-32-16(20)3/h4-7,11H,8-10,12-13H2,1-3H3,(H,27,31)
• InChIKey: DCOVYAXJGSJNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({7-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-fluorobenzamide
• 别名: N-({7-[(3,5-dimethyl-4-isoxazolyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3955648
• LogD (pH = 7.4): 1.5637567
• Log P: 1.5664313
• 摩尔折射率: 119.3253 cm^3
• 极化性: 43.958645 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.79
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5