(2S)-2-(methoxymethyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 577811
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c(oc2c1cc(NC(=O)N1[C@H](COC)CCC1)cc2)c1ccccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)nc(o2)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-25-13-16-8-5-11-23(16)20(24)21-15-9-10-18-17(12-15)22-19(26-18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: FDLNDOOGUZNMJD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.11474
• LogD (pH = 7.4): 3.1147401
• Log P: 3.1147416
• Molar Refractivity: 109.4125 cm^3
• Polarizability: 39.289997 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.1
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4