2-(4-methylphenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-3-carboxamide

• ChemBase ID: 772148
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)NCC2CN(CC2)C)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-3-5-16(6-4-14)24-13-18-17(8-10-23-18)19(22)20-11-15-7-9-21(2)12-15/h3-6,8,10,15H,7,9,11-13H2,1-2H3,(H,20,22)
• InChIKey: LGHQQVHXRRYOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: 2-(4-methylphenoxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]furan-3-carboxamide
• Synonyms: 2-[(4-methylphenoxy)methyl]-N-[(1-methylpyrrolidin-3-yl)methyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90627074
• LogD (pH = 7.4): 0.70672
• Log P: 2.272427
• Molar Refractivity: 94.1103 cm^3
• Polarizability: 35.74881 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.89
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6