N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 851614
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)c2[nH]ccc2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCCC(C1)CNC(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)17-9-15(24-21-17)12-22-8-4-5-14(11-22)10-20-18(23)16-6-3-7-19-16/h3,6-7,9,13-14,19H,4-5,8,10-12H2,1-2H3,(H,20,23)
• InChIKey: XSBKROKXLKOFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-({1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36675525
• LogD (pH = 7.4): 1.3750501
• Log P: 1.960323
• Molar Refractivity: 94.5647 cm^3
• Polarizability: 35.588333 Å^3
• Polar Surface Area: 74.16 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: 1.75
• LOG S: -3.1
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6