(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 463969
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)[C@H]2N(C(=O)COC)CCC2)cc1
• Canonical SMILES: COCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-13-19(25)24-12-4-6-17(24)20(26)22-15-10-8-14(9-11-15)21-23-16-5-2-3-7-18(16)28-21/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,22,26)/t17-/m0/s1
• InChIKey: FMJWYNKOTRPGAM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(methoxyacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1443691
• LogD (pH = 7.4): 2.1443694
• Log P: 2.144371
• Molar Refractivity: 114.1276 cm^3
• Polarizability: 41.199814 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.39
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5