5-[2-(methoxymethyl)piperidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 594521
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C(=O)(N1C(COC)CCCC1)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-27-16-19-9-5-6-14-25(19)23(26)18-11-12-21-20(15-18)24-22(28-21)13-10-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,19H,5-6,9-10,13-14,16H2,1H3
• InChIKey: MPJLHLNGBUCNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methoxymethyl)piperidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[2-(methoxymethyl)piperidine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-{[2-(methoxymethyl)-1-piperidinyl]carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8829873
• LogD (pH = 7.4): 3.8829887
• Log P: 3.8829887
• Molar Refractivity: 108.2142 cm^3
• Polarizability: 42.638657 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -4.68
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5