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

• ChemBase ID: 840058
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)[C@H]2N(CC(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H20N4O3/c21-18(25)12-24-11-3-5-16(24)19(26)22-14-9-7-13(8-10-14)20-23-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2,(H2,21,25)(H,22,26)/t16-/m0/s1
• InChIKey: PJVJMRAHAOSAAJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3002322
• LogD (pH = 7.4): 1.7523645
• Log P: 1.7626389
• Molar Refractivity: 111.3098 cm^3
• Polarizability: 40.19434 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.37
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5