N-(furan-2-ylmethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 375322
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCc2occc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-14-18-8-7-16(27-2)11-19(18)24-21(23-14)25-9-3-5-15(13-25)20(26)22-12-17-6-4-10-28-17/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,22,26)
• InChIKey: LTBCRLXGEQONLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-(2-furylmethyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.435279
• LogD (pH = 7.4): 2.6132314
• Log P: 2.6160626
• Molar Refractivity: 106.1801 cm^3
• Polarizability: 41.28845 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -4.9
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4