N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 642664
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(Cc3ncc[nH]3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ncc[nH]1)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H21N5O2/c28-21(18-5-3-13-27(18)14-20-23-11-12-24-20)25-16-9-7-15(8-10-16)22-26-17-4-1-2-6-19(17)29-22/h1-2,4,6-12,18H,3,5,13-14H2,(H,23,24)(H,25,28)
• InChIKey: JPEMCZNPOQGGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(1H-imidazol-2-ylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0027828
• LogD (pH = 7.4): 2.7378845
• Log P: 2.770768
• Molar Refractivity: 120.2974 cm^3
• Polarizability: 43.56138 Å^3
• Polar Surface Area: 87.05 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: 2.93
• LOG S: -3.98
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5