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

• ChemBase ID: 605338
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC(c1occc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccco2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C20H27N3O4/c1-12(2)9-23-10-15(19(25)21-13(3)4)18(24)16(11-23)20(26)22-14(5)17-7-6-8-27-17/h6-8,10-14H,9H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: KDDXVBPCSPWOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[1-(furan-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[1-(furan-2-yl)ethyl]-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[1-(2-furyl)ethyl]-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.098274 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.884932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8837333
• LogD (pH = 7.4): 1.8837323
• Log P: 1.8837336
• Molar Refractivity: 102.8314 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -5.28