N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 714800
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(CCC2)C)cc1
• Canonical SMILES: CN1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-22-12-4-6-16(22)18(23)20-14-10-8-13(9-11-14)19-21-15-5-2-3-7-17(15)24-19/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,20,23)
• InChIKey: QRPRJAZAHSJKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-methylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.838304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2599938
• LogD (pH = 7.4): 2.8221636
• Log P: 3.0915983
• Molar Refractivity: 103.403 cm^3
• Polarizability: 37.170685 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.78
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3