N3-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 556379
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(ccc(c1)F)C)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cc(F)ccc2C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H28FN3O3/c1-13(2)10-26-11-18(20(27)19(12-26)22(29)25-14(3)4)21(28)24-9-16-8-17(23)7-6-15(16)5/h6-8,11-14H,9-10H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: RVATXDXPXGWZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-fluoro-2-methylphenyl)methyl]-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.404358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.063035
• LogD (pH = 7.4): 3.0630352
• Log P: 3.0630352
• 摩尔折射率: 111.2793 cm^3
• 极化性: 41.809628 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: 2.18
• LOG S: -6.43
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5