3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 744308
• Molecular Formular: C18H19FN2O2
• Molecular Mass: 314.3540632
• Monoisotopic Mass: 314.14305608
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H19FN2O2/c19-15-7-3-1-5-13(15)12-9-10-21(11-12)18(22)17-14-6-2-4-8-16(14)23-20-17/h1,3,5,7,12H,2,4,6,8-11H2
• InChIKey: QROOMGHCBRYRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.285258
• LogD (pH = 7.4): 3.285258
• Log P: 3.285258
• Molar Refractivity: 85.8375 cm^3
• Polarizability: 31.56867 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.26
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2