2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase ID: 786076
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: n1c(c2c(nc1CNC(=O)C(c1ccccc1)OC)cccc2)NCCCc1ccccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C27H28N4O2/c1-33-25(21-14-6-3-7-15-21)27(32)29-19-24-30-23-17-9-8-16-22(23)26(31-24)28-18-10-13-20-11-4-2-5-12-20/h2-9,11-12,14-17,25H,10,13,18-19H2,1H3,(H,29,32)(H,28,30,31)
• InChIKey: SJTDSUZUYBKJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• Synonyms: 2-methoxy-2-phenyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.173532
• LogD (pH = 7.4): 5.1847625
• Log P: 5.18491
• Molar Refractivity: 131.5156 cm^3
• Polarizability: 51.11765 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.91
• LOG S: -6.55
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 9