N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 782928
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C15H21N3O3/c1-9(2)14-8-13(18-21-14)15(19)16-7-5-6-12-10(3)17-20-11(12)4/h8-9H,5-7H2,1-4H3,(H,16,19)
• InChIKey: FOWMVHAYHDVXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.403261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.03814
• LogD (pH = 7.4): 2.03819
• Log P: 2.0381944
• Molar Refractivity: 80.4002 cm^3
• Polarizability: 29.292562 Å^3
• Polar Surface Area: 81.16 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: 1.47
• LOG S: -2.58
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 6