5-(morpholin-4-ylmethyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 491157
• Molecular Formular: C16H24N6O3
• Molecular Mass: 348.40016
• Monoisotopic Mass: 348.19098866
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1noc(c1)CN1CCOCC1)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H24N6O3/c1-11(2)22-10-17-19-15(22)12(3)18-16(23)14-8-13(25-20-14)9-21-4-6-24-7-5-21/h8,10-12H,4-7,9H2,1-3H3,(H,18,23)
• InChIKey: VJOWNVBPHNKSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.178922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.44554427
• LogD (pH = 7.4): -0.27723873
• Log P: -0.2746035
• Molar Refractivity: 94.2664 cm^3
• Polarizability: 34.601704 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.78
• LOG S: -1.53
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6