N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 581545
• Molecular Formular: C23H23FN4O3
• Molecular Mass: 422.4521232
• Monoisotopic Mass: 422.17541884
• SMILES: C1(=C(OCCO1)C)C(=O)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H23FN4O3/c1-14-6-5-8-17-20(14)27-19(13-26-23(29)21-15(2)30-10-11-31-21)28-22(17)25-12-16-7-3-4-9-18(16)24/h3-9H,10-13H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: SUBDRCLGHVIXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.87504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6495197
• LogD (pH = 7.4): 2.6606019
• Log P: 2.6607585
• Molar Refractivity: 118.5512 cm^3
• Polarizability: 44.551186 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.34
• LOG S: -6.56
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6