5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

• ChemBase ID: 387740
• Molecular Formular: C21H19F3N2O3
• Molecular Mass: 404.3823696
• Monoisotopic Mass: 404.13477714
• SMILES: n1c(oc2c1cc(C(=O)N1CC(CC1)COC)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O3/c1-28-12-13-8-9-26(11-13)20(27)15-4-7-18-17(10-15)25-19(29-18)14-2-5-16(6-3-14)21(22,23)24/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: GFRAEYSXQOYZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
• IUPAC Traditional name: 5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
• Synonyms: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.539251
• LogD (pH = 7.4): 3.5392516
• Log P: 3.5392516
• Molar Refractivity: 111.2639 cm^3
• Polarizability: 38.94992 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -5.98
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3