3-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 662783
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-17-22(31-15-14-30-17)24(29)26-16-21-27-20-12-6-5-11-19(20)23(28-21)25-13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12H,7,10,13-16H2,1H3,(H,26,29)(H,25,27,28)
• InChIKey: DCOCZFRJXMVSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: 3-methyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.437445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6972704
• LogD (pH = 7.4): 2.7083726
• Log P: 2.7085197
• Molar Refractivity: 122.6496 cm^3
• Polarizability: 46.741886 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.72
• LOG S: -6.67
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 8