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

• ChemBase ID: 653395
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(Cc3n(ccn3)C)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-27-14-12-24-21(27)15-28-13-4-6-19(28)22(29)25-17-10-8-16(9-11-17)23-26-18-5-2-3-7-20(18)30-23/h2-3,5,7-12,14,19H,4,6,13,15H2,1H3,(H,25,29)
• InChIKey: QBTIGCFMCWDSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2266262
• LogD (pH = 7.4): 2.9648893
• Log P: 2.994444
• Molar Refractivity: 125.1941 cm^3
• Polarizability: 45.323254 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.95
• LOG S: -4.29
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5