(3S,4S)-3,4-bis(hydroxymethyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 645710
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nc2c(o1)cc(NC(=O)N1C[C@H]([C@@H](C1)CO)CO)cc2)c1cc(ccc1)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1ccc2c(c1)oc(n2)c1cccc(c1)C
• InChI: InChI=1S/C21H23N3O4/c1-13-3-2-4-14(7-13)20-23-18-6-5-17(8-19(18)28-20)22-21(27)24-9-15(11-25)16(10-24)12-26/h2-8,15-16,25-26H,9-12H2,1H3,(H,22,27)/t15-,16-/m0/s1
• InChIKey: RAZAROKJRNUSGA-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3,4-bis(hydroxymethyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3,4-bis(hydroxymethyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3,4-bis(hydroxymethyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.788303
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5550715
• LogD (pH = 7.4): 1.5550716
• Log P: 1.5550734
• Molar Refractivity: 116.343 cm^3
• Polarizability: 41.596577 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.34
• LOG S: -3.12
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 4