[5-chloro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 333787
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1cncnc1
• InChI: InChI=1S/C13H12ClN3O/c14-10-1-8-2-11(4-15)18-13(8)12(3-10)9-5-16-7-17-6-9/h1,3,5-7,11H,2,4,15H2
• InChIKey: FKJDHFCMVFVCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [5-chloro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-(5-chloro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5195014
• LogD (pH = 7.4): -0.43415505
• Log P: 1.446006
• Molar Refractivity: 70.0561 cm^3
• Polarizability: 28.267817 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -0.86
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2