N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)furan-3-carboxamide

• ChemBase ID: 342968
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: n1c(c2c(nc1CNC(=O)c1cocc1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(c1cocc1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C23H22N4O2/c28-23(18-12-14-29-16-18)25-15-21-26-20-11-5-4-10-19(20)22(27-21)24-13-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-12,14,16H,6,9,13,15H2,(H,25,28)(H,24,26,27)
• InChIKey: GSXUDDANKHKRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)furan-3-carboxamide
• IUPAC Traditional name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)furan-3-carboxamide
• Synonyms: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.368202 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.774302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4121532
• LogD (pH = 7.4): 4.42338
• Log P: 4.423525
• Molar Refractivity: 113.8882 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -6.23