2-[(2-fluorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 675653
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)CCCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O3/c23-17-6-2-1-5-15(17)14-20-25-18-9-8-16(13-19(18)29-20)22(28)24-10-12-26-11-4-3-7-21(26)27/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,24,28)
• InChIKey: JVLFQIVNRGIEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-fluorobenzyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4113965
• LogD (pH = 7.4): 2.4113986
• Log P: 2.4113986
• Molar Refractivity: 105.8638 cm^3
• Polarizability: 41.05581 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.6
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6