N3-[(3-fluorophenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 858170
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O3/c1-25-22(29)19-14-27(11-10-16-6-3-2-4-7-16)15-20(21(19)28)23(30)26-13-17-8-5-9-18(24)12-17/h2-9,12,14-15H,10-11,13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: ZLCKEDCGHKUHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(3-fluorophenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(3-fluorophenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-(3-fluorobenzyl)-N'-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.357327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5450618
• LogD (pH = 7.4): 2.545062
• Log P: 2.545062
• 摩尔折射率: 112.6941 cm^3
• 极化性: 42.186787 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -6.74
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7