ethyl 2-(1-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)acetate

• ChemBase ID: 428327
• Molecular Formular: C24H25FN2O4
• Molecular Mass: 424.4647032
• Monoisotopic Mass: 424.17983551
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2c(F)cccc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C24H25FN2O4/c1-2-30-23(28)15-18-8-5-6-12-27(18)24(29)17-10-11-20-21(13-17)31-22(26-20)14-16-7-3-4-9-19(16)25/h3-4,7,9-11,13,18H,2,5-6,8,12,14-15H2,1H3
• InChIKey: ZYIAHCGFJMUYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{[2-(2-fluorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8457932
• LogD (pH = 7.4): 3.8457956
• Log P: 3.8457956
• Molar Refractivity: 113.0878 cm^3
• Polarizability: 44.295166 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.34
• LOG S: -5.51
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5