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

• ChemBase ID: 593924
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C17H19N3O2/c1-2-4-16(21)20-10-14-7-12-5-3-6-15(17(12)22-14)13-8-18-11-19-9-13/h3,5-6,8-9,11,14H,2,4,7,10H2,1H3,(H,20,21)
• InChIKey: QAJIQMPSSIFZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8058953
• LogD (pH = 7.4): 1.8059123
• Log P: 1.8059124
• Molar Refractivity: 83.923 cm^3
• Polarizability: 33.539906 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.7
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3