3-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

• ChemBase ID: 821753
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: C(=O)(c1c(cco1)C)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1occc1C)Cc1ccccn1)C
• InChI: InChI=1S/C16H20N2O2/c1-12(2)10-18(11-14-6-4-5-8-17-14)16(19)15-13(3)7-9-20-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: DRIVPTIGEXEYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• Synonyms: N-isobutyl-3-methyl-N-(pyridin-2-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6598096
• LogD (pH = 7.4): 2.6772547
• Log P: 2.6774821
• Molar Refractivity: 78.0396 cm^3
• Polarizability: 29.695715 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -1.96
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5