6,7-dimethoxy-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-amine

• ChemBase ID: 433958
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12c(nc(nc1cc(c(c2)OC)OC)CC1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cc2nc(CC3COc4c(C3)cccc4OC)nc(c2cc1OC)N
• InChI: InChI=1S/C21H23N3O4/c1-25-16-6-4-5-13-7-12(11-28-20(13)16)8-19-23-15-10-18(27-3)17(26-2)9-14(15)21(22)24-19/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,22,23,24)
• InChIKey: GGEZFPOLVTUKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 6,7-dimethoxy-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-amine
• Synonyms: 6,7-dimethoxy-2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.284656
• LogD (pH = 7.4): 3.1091795
• Log P: 3.143369
• Molar Refractivity: 106.3545 cm^3
• Polarizability: 41.486954 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -4.6
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 5