N-[4-({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase ID: 630600
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCC3(COCC)CCC3)cc2)c(occ1)C
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C21H26N2O4/c1-3-26-14-21(10-4-11-21)13-22-19(24)16-5-7-17(8-6-16)23-20(25)18-9-12-27-15(18)2/h5-9,12H,3-4,10-11,13-14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: CTDINTMWEDYIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-[4-({[1-(ethoxymethyl)cyclobutyl]methyl}carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• Synonyms: N-{4-[({[1-(ethoxymethyl)cyclobutyl]methyl}amino)carbonyl]phenyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.220232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8015635
• LogD (pH = 7.4): 2.8015578
• Log P: 2.801564
• Molar Refractivity: 105.4453 cm^3
• Polarizability: 39.11723 Å^3
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 80.57 Å^2
• Rotatable Bonds: 8