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

• ChemBase ID: 523398
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CC
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C16H17N3O2/c1-2-15(20)19-9-13-6-11-4-3-5-14(16(11)21-13)12-7-17-10-18-8-12/h3-5,7-8,10,13H,2,6,9H2,1H3,(H,19,20)
• InChIKey: DYDUGWQWWGUTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3613267
• LogD (pH = 7.4): 1.3613435
• Log P: 1.3613437
• Molar Refractivity: 79.322 cm^3
• Polarizability: 31.696154 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -3.31
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3