2-[(2-fluorophenyl)methyl]-6-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 761918
• Molecular Formular: C23H25FN2O4
• Molecular Mass: 412.4540032
• Monoisotopic Mass: 412.17983551
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(CC1)OCCOC)c2)Cc1c(F)cccc1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O4/c1-28-12-13-29-18-8-10-26(11-9-18)23(27)17-6-7-20-21(14-17)30-22(25-20)15-16-4-2-3-5-19(16)24/h2-7,14,18H,8-13,15H2,1H3
• InChIKey: YQKNDCJPSDEQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-6-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-6-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-fluorobenzyl)-6-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6321726
• LogD (pH = 7.4): 2.632175
• Log P: 2.632175
• Molar Refractivity: 110.4929 cm^3
• Polarizability: 43.073246 Å^3
• Polar Surface Area: 64.8 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: 1.9
• LOG S: -4.48
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6