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

• ChemBase ID: 410589
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12c(ncnc1ccc(c2)CC1Cc2c(OC1)c(OC)ccc2)N
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc2c(c1)c(N)ncn2
• InChI: InChI=1S/C19H19N3O2/c1-23-17-4-2-3-14-8-13(10-24-18(14)17)7-12-5-6-16-15(9-12)19(20)22-11-21-16/h2-6,9,11,13H,7-8,10H2,1H3,(H2,20,21,22)
• InChIKey: LIXILJDUTGCRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1586492
• LogD (pH = 7.4): 3.3008907
• Log P: 3.3030543
• Molar Refractivity: 93.819 cm^3
• Polarizability: 36.465786 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.46
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3