1-(3,5-dimethoxyphenyl)-2-[(7-fluoroquinazolin-4-yl)amino]ethan-1-ol

• ChemBase ID: 629774
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c12c(ncnc1cc(cc2)F)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNc1ncnc2c1ccc(c2)F)O
• InChI: InChI=1S/C18H18FN3O3/c1-24-13-5-11(6-14(8-13)25-2)17(23)9-20-18-15-4-3-12(19)7-16(15)21-10-22-18/h3-8,10,17,23H,9H2,1-2H3,(H,20,21,22)
• InChIKey: WUYAAMMZJUMVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)-2-[(7-fluoroquinazolin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)-2-[(7-fluoroquinazolin-4-yl)amino]ethanol
• Synonyms: 1-(3,5-dimethoxyphenyl)-2-[(7-fluoroquinazolin-4-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3801637
• LogD (pH = 7.4): 2.413355
• Log P: 2.4137957
• Molar Refractivity: 93.0257 cm^3
• Polarizability: 35.77166 Å^3
• Polar Surface Area: 76.5 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: 2.02
• LOG S: -4.08
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 6