3-{2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 313951
• Molecular Formular: C22H21FN2O5
• Molecular Mass: 412.4109432
• Monoisotopic Mass: 412.14345
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C22H21FN2O5/c1-29-18-9-8-14(11-16(18)23)21(27)15-5-4-10-24(12-15)20(26)13-25-17-6-2-3-7-19(17)30-22(25)28/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
• InChIKey: WVSNBBPPPAKYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[3-(3-fluoro-4-methoxybenzoyl)-1-piperidinyl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15812
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2823734
• LogD (pH = 7.4): 2.2823734
• Log P: 2.2823734
• Molar Refractivity: 105.8049 cm^3
• Polarizability: 40.433434 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -2.79
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4