N-[4-(methylamino)butyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 635004
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C15H19N3O2/c1-16-9-5-6-10-17-15(19)13-11-18-20-14(13)12-7-3-2-4-8-12/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,17,19)
• InChIKey: JSHFJLQYQRGUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(methylamino)butyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[4-(methylamino)butyl]-5-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[4-(methylamino)butyl]-5-phenylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.865343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0362744
• LogD (pH = 7.4): -1.5052879
• Log P: 1.1922531
• Molar Refractivity: 78.7232 cm^3
• Polarizability: 30.843058 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -1.82
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7