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

• ChemBase ID: 696976
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C19H19N3O2/c23-19(13-4-1-2-5-13)22-11-16-8-14-6-3-7-17(18(14)24-16)15-9-20-12-21-10-15/h3-4,6-7,9-10,12,16H,1-2,5,8,11H2,(H,22,23)
• InChIKey: HJFGKOVUHZXNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1801112
• LogD (pH = 7.4): 2.180129
• Log P: 2.1801293
• Molar Refractivity: 92.1722 cm^3
• Polarizability: 36.256218 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: 2.07
• LOG S: -4.88
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4