3-(furan-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 785048
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1c(=O)[nH]cnc1CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H17N3O3/c22-17-9-14(20-12-21-17)11-19-18(23)10-15(16-7-4-8-24-16)13-5-2-1-3-6-13/h1-9,12,15H,10-11H2,(H,19,23)(H,20,21,22)
• InChIKey: WRYVQCHUUVNSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(2-furyl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99131054
• LogD (pH = 7.4): 0.98773336
• Log P: 0.99136937
• Molar Refractivity: 89.7577 cm^3
• Polarizability: 33.702858 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.06
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 6