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

• ChemBase ID: 463558
• Molecular Formular: C15H14ClN3O2
• Molecular Mass: 303.74356
• Monoisotopic Mass: 303.07745438
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C15H14ClN3O2/c1-9(20)19-7-13-3-11-2-10(4-14(16)15(11)21-13)12-5-17-8-18-6-12/h2,4-6,8,13H,3,7H2,1H3,(H,19,20)
• InChIKey: UIXDMZSJQLFIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2648282
• LogD (pH = 7.4): 1.2648523
• Log P: 1.2648526
• Molar Refractivity: 79.4999 cm^3
• Polarizability: 31.737001 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.17
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3