N-ethyl-3-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 509703
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cc(OCC=C)ccc1)CC)cc2
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)CC
• InChI: InChI=1S/C22H23N3O3/c1-4-11-28-18-8-6-7-16(12-18)14-25(5-2)21(26)17-9-10-19-20(13-17)23-15-24(3)22(19)27/h4,6-10,12-13,15H,1,5,11,14H2,2-3H3
• InChIKey: RAFOIWAOWNQIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-ethyl-3-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}quinazoline-7-carboxamide
• Synonyms: N-[3-(allyloxy)benzyl]-N-ethyl-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.900929
• LogD (pH = 7.4): 2.9012656
• Log P: 2.90127
• Molar Refractivity: 111.655 cm^3
• Polarizability: 40.727898 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.22
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7