N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 734535
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H21N5O3/c1-2-20-11-16-8-12(20)9-17-15(21)14-7-13(23-18-14)10-19-3-5-22-6-4-19/h7-8,11H,2-6,9-10H2,1H3,(H,17,21)
• InChIKey: AQDCPISNZHQWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0996258
• LogD (pH = 7.4): -0.48809955
• Log P: -0.45265642
• Molar Refractivity: 85.688 cm^3
• Polarizability: 31.779963 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.191317

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.13
• LOG S: -1.02
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6