N-[4-(furan-2-yl)butan-2-yl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 598818
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(CC(=O)NC(CCc1occc1)C)Nc1ccc(cc1)C
• Canonical SMILES: CC(NC(=O)CC(=O)Nc1ccc(cc1)C)CCc1ccco1
• InChI: InChI=1S/C18H22N2O3/c1-13-5-8-15(9-6-13)20-18(22)12-17(21)19-14(2)7-10-16-4-3-11-23-16/h3-6,8-9,11,14H,7,10,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: UMHQAINOQZIGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-[3-(2-furyl)-1-methylpropyl]-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.206223
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8119566
• LogD (pH = 7.4): 2.811956
• Log P: 2.8119566
• Molar Refractivity: 89.9575 cm^3
• Polarizability: 33.849598 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.77
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 7