3-methoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 705739
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C17H19N3O3/c1-22-6-5-16(21)20-10-14-7-12-3-2-4-15(17(12)23-14)13-8-18-11-19-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3,(H,20,21)
• InChIKey: WGXCZXZAQQBHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-methoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-methoxy-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72368205
• LogD (pH = 7.4): 0.7236989
• Log P: 0.7236991
• Molar Refractivity: 85.8479 cm^3
• Polarizability: 34.226448 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -3.01
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5