N5-(furan-2-ylmethyl)-N3-methyl-1,N3-bis(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 832937
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccco2)c(=O)c(c1)C(=O)N(CC(C)C)C)C
• InChI: InChI=1S/C21H29N3O4/c1-14(2)10-23(5)21(27)18-13-24(11-15(3)4)12-17(19(18)25)20(26)22-9-16-7-6-8-28-16/h6-8,12-15H,9-11H2,1-5H3,(H,22,26)
• InChIKey: SOLHJTOMEGDTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(furan-2-ylmethyl)-N3-methyl-1,N3-bis(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-(furan-2-ylmethyl)-N3-methyl-1,N3-bis(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N'-(2-furylmethyl)-N,1-diisobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1617544
• Log P: 2.1617548
• Molar Refractivity: 107.8861 cm^3
• Polarizability: 40.934334 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.2871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1617541

供应商提供(Chembridge)

• Log P: 1.08
• LOG S: -4.58
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1