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

• ChemBase ID: 440706
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)C
• InChI: InChI=1S/C17H20N4O2/c1-21(2)10-16(22)20-9-14-6-12-4-3-5-15(17(12)23-14)13-7-18-11-19-8-13/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,20,22)
• InChIKey: ZDMAETVSDXXVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.08572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4407065
• LogD (pH = 7.4): 0.19732454
• Log P: 0.5523064
• Molar Refractivity: 88.1241 cm^3
• Polarizability: 35.065205 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.06