2-[(2-fluorophenyl)methyl]-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 632619
• Molecular Formular: C24H20FN3O2
• Molecular Mass: 401.4329032
• Monoisotopic Mass: 401.15395512
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2c(F)cccc2)C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccccc1Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C24H20FN3O2/c25-18-7-2-1-6-16(18)15-23-27-20-11-10-17(14-22(20)30-23)24(29)28-13-5-9-21(28)19-8-3-4-12-26-19/h1-4,6-8,10-12,14,21H,5,9,13,15H2
• InChIKey: CJXUGACDJPCMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-fluorobenzyl)-6-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.909726
• LogD (pH = 7.4): 3.9238079
• Log P: 3.9239907
• Molar Refractivity: 110.1937 cm^3
• Polarizability: 42.993866 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -5.75
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4