(2S)-4-methyl-2-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}pentanamide

• ChemBase ID: 698407
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N[C@H](C(=O)N)CC(C)C)c2
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H27N3O3/c1-15(2)13-19(22(24)27)26-23(28)17-11-12-20-18(14-17)25-21(29-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15,19H,6,9-10,13H2,1-2H3,(H2,24,27)(H,26,28)/t19-/m0/s1
• InChIKey: FZFKOYCIFIVVAW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]formamido}pentanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7346373
• LogD (pH = 7.4): 3.7346387
• Log P: 3.7346387
• Molar Refractivity: 111.1371 cm^3
• Polarizability: 43.881474 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.08
• LOG S: -4.82
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 8