(2S)-2-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]formamido}propanamide

• ChemBase ID: 372412
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1c(oc2c1cc(C(=O)N[C@H](C(=O)N)C)cc2)CCc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)C
• InChI: InChI=1S/C19H19N3O3/c1-12(18(20)23)21-19(24)14-8-9-16-15(11-14)22-17(25-16)10-7-13-5-3-2-4-6-13/h2-6,8-9,11-12H,7,10H2,1H3,(H2,20,23)(H,21,24)/t12-/m0/s1
• InChIKey: QFMGGEKUXYRJAP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0359585
• LogD (pH = 7.4): 2.03596
• Log P: 2.03596
• Molar Refractivity: 92.8625 cm^3
• Polarizability: 36.51309 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.5
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 6