5-(propan-2-yl)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 511027
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)17-8-16(21-24-17)18(23)20-10-15-5-7-22(12-15)11-14-4-3-6-19-9-14/h3-4,6,8-9,13,15H,5,7,10-12H2,1-2H3,(H,20,23)
• InChIKey: QWCYHGCBTARCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2544059
• LogD (pH = 7.4): 0.5167641
• Log P: 1.4762101
• Molar Refractivity: 93.2734 cm^3
• Polarizability: 35.147808 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -0.66
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6