6-(4-benzoylpiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,3-benzoxazole

• ChemBase ID: 549214
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(C(=O)c3ccccc3)CC1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-28-14-11-21-24-19-8-7-18(15-20(19)29-21)23(27)25-12-9-17(10-13-25)22(26)16-5-3-2-4-6-16/h2-8,15,17H,9-14H2,1H3
• InChIKey: UCQAWICOLYQTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-benzoylpiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-(4-benzoylpiperidine-1-carbonyl)-2-(2-methoxyethyl)-1,3-benzoxazole
• Synonyms: (1-{[2-(2-methoxyethyl)-1,3-benzoxazol-6-yl]carbonyl}-4-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.311329
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6311605
• LogD (pH = 7.4): 2.6311634
• Log P: 2.6311634
• Molar Refractivity: 109.3874 cm^3
• Polarizability: 42.763134 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -3.96
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5