(2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 660274
• Molecular Formular: C23H20N4O3
• Molecular Mass: 400.4299
• Monoisotopic Mass: 400.15354052
• SMILES: N1(C(=O)c2cocc2)[C@H](C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cocc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H20N4O3/c28-22(20-6-3-12-27(20)23(29)16-11-13-30-14-16)24-17-9-7-15(8-10-17)21-25-18-4-1-2-5-19(18)26-21/h1-2,4-5,7-11,13-14,20H,3,6,12H2,(H,24,28)(H,25,26)/t20-/m0/s1
• InChIKey: RCYXLPVXSKFMMX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(3-furoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0949929
• LogD (pH = 7.4): 3.2500966
• Log P: 3.252551
• Molar Refractivity: 123.1035 cm^3
• Polarizability: 43.875168 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -4.31
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4