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

• ChemBase ID: 739569
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(Cc3cn(nc3)C)CCC2)cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-27-14-16(13-24-27)15-28-12-4-6-20(28)22(29)25-18-10-8-17(9-11-18)23-26-19-5-2-3-7-21(19)30-23/h2-3,5,7-11,13-14,20H,4,6,12,15H2,1H3,(H,25,29)
• InChIKey: LQAYWGBRHOKGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.837596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8936176
• LogD (pH = 7.4): 3.139691
• Log P: 3.2439315
• Molar Refractivity: 136.919 cm^3
• Polarizability: 45.315548 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: 3.22
• LOG S: -4.58
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5