N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-propylethanediamide

• ChemBase ID: 464887
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C(=O)(C(=O)N(CC#Cc1ccccc1)CCC)Nc1noc(c1)C
• Canonical SMILES: CCCN(C(=O)C(=O)Nc1noc(c1)C)CC#Cc1ccccc1
• InChI: InChI=1S/C18H19N3O3/c1-3-11-21(12-7-10-15-8-5-4-6-9-15)18(23)17(22)19-16-13-14(2)24-20-16/h4-6,8-9,13H,3,11-12H2,1-2H3,(H,19,20,22)
• InChIKey: QYFOHZRKXDBLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-propylethanediamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-propylethanediamide
• Synonyms: N'-(5-methylisoxazol-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.256317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0471642
• LogD (pH = 7.4): 3.0465975
• Log P: 3.0471716
• Molar Refractivity: 90.7538 cm^3
• Polarizability: 33.72443 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.12
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7