N-(3-acetylphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 396109
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: c12c(n(c(=O)c(c1)Cc1c(F)cccc1)C)CCN(C(=O)Nc1cc(C(=O)C)ccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)Cc1ccccc1F)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H24FN3O3/c1-16(30)17-7-5-8-21(14-17)27-25(32)29-11-10-23-20(15-29)13-19(24(31)28(23)2)12-18-6-3-4-9-22(18)26/h3-9,13-14H,10-12,15H2,1-2H3,(H,27,32)
• InChIKey: HAKWNXWKYKUVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-3-[(2-fluorophenyl)methyl]-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• 别名: N-(3-acetylphenyl)-3-(2-fluorobenzyl)-1-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.090672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.45444
• LogD (pH = 7.4): 2.4544392
• Log P: 2.45444
• 摩尔折射率: 123.7677 cm^3
• 极化性: 45.181747 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -6.07
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4