3-(furan-2-yl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase ID: 822345
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(C(CC(=O)NCc2ncncc2)c2ccccc2)occc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C18H17N3O2/c22-18(20-12-15-8-9-19-13-21-15)11-16(17-7-4-10-23-17)14-5-2-1-3-6-14/h1-10,13,16H,11-12H2,(H,20,22)
• InChIKey: SNQKQFUEKSDCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(furan-2-yl)-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• Synonyms: 3-(2-furyl)-3-phenyl-N-(4-pyrimidinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7578238
• LogD (pH = 7.4): 1.7578466
• Log P: 1.7578468
• Molar Refractivity: 86.5517 cm^3
• Polarizability: 33.1586 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -4.04
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6