(2S)-3-(1H-imidazol-4-yl)-2-[(5-propyl-1,2-oxazol-3-yl)formamido]propanamide

• ChemBase ID: 418235
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(noc(c1)CCC)C(=O)N[C@H](C(=O)N)Cc1nc[nH]c1
• Canonical SMILES: CCCc1cc(no1)C(=O)N[C@H](C(=O)N)Cc1c[nH]cn1
• InChI: InChI=1S/C13H17N5O3/c1-2-3-9-5-11(18-21-9)13(20)17-10(12(14)19)4-8-6-15-7-16-8/h5-7,10H,2-4H2,1H3,(H2,14,19)(H,15,16)(H,17,20)/t10-/m0/s1
• InChIKey: GGRHHGSRSUJGGK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-[(5-propyl-1,2-oxazol-3-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-[(5-propyl-1,2-oxazol-3-yl)formamido]propanamide
• Synonyms: N-[(5-propyl-3-isoxazolyl)carbonyl]-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.379235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0102104
• LogD (pH = 7.4): -0.27817994
• Log P: -0.227905
• Molar Refractivity: 74.7745 cm^3
• Polarizability: 27.869852 Å^3
• Polar Surface Area: 126.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.8
• LOG S: -1.95
• Polar Surface Area: 126.9 Å^2
• Rotatable Bonds: 7