2,3-dimethoxy-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide

• ChemBase ID: 415314
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: c1(C(=O)NCc2nc(c3c(n2)cccc3)NCCCc2ccccc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C27H28N4O3/c1-33-23-16-8-14-21(25(23)34-2)27(32)29-18-24-30-22-15-7-6-13-20(22)26(31-24)28-17-9-12-19-10-4-3-5-11-19/h3-8,10-11,13-16H,9,12,17-18H2,1-2H3,(H,29,32)(H,28,30,31)
• InChIKey: SINJNGLBVOWXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzamide
• Synonyms: 2,3-dimethoxy-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5492935
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.840034
• LogD (pH = 7.4): 4.851243
• Log P: 4.851388
• Molar Refractivity: 134.3012 cm^3
• Polarizability: 51.54214 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.86
• LOG S: -7.12
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8