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

• ChemBase编号: 423369
• 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)NCCc1cc(F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCc1cccc(c1)F)C(C)C)C)C
• InChI: InChI=1S/C23H30FN3O3/c1-15(2)12-26(5)23(30)20-14-27(16(3)4)13-19(21(20)28)22(29)25-10-9-17-7-6-8-18(24)11-17/h6-8,11,13-16H,9-10,12H2,1-5H3,(H,25,29)
• InChIKey: GMDQRCUHYJESMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0619504
• LogD (pH = 7.4): 3.0619512
• Log P: 3.0619512
• 摩尔折射率: 115.8898 cm^3
• 极化性: 43.722584 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -6.24
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6