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

• ChemBase编号: 641855
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(ccc(c1)F)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cc(F)ccc1C)C(C)C)C)C
• InChI: InChI=1S/C23H30FN3O3/c1-14(2)11-26(6)23(30)20-13-27(15(3)4)12-19(21(20)28)22(29)25-10-17-9-18(24)8-7-16(17)5/h7-9,12-15H,10-11H2,1-6H3,(H,25,29)
• InChIKey: IIHGULUUIXANCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.690523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2867107
• LogD (pH = 7.4): 3.2867112
• Log P: 3.2867112
• 摩尔折射率: 116.176 cm^3
• 极化性: 43.645245 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.88
• LOG S: -6.11
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5