N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase ID: 701356
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C18H18N4O4/c23-16-15-10-13(3-2-12(15)11-25-16)21-18(24)22-8-4-14(5-9-22)26-17-19-6-1-7-20-17/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,21,24)
• InChIKey: PZZOOYKTJVIBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-oxo-1H-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• Synonyms: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.981732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2869437
• LogD (pH = 7.4): 1.2869527
• Log P: 1.2869539
• Molar Refractivity: 94.5655 cm^3
• Polarizability: 35.223415 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -2.23
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 3