5-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 634067
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O2/c31-26(30-15-5-4-8-22(30)13-16-29-17-14-27-19-29)21-10-11-24-23(18-21)28-25(32-24)12-9-20-6-2-1-3-7-20/h1-3,6-7,10-11,14,17-19,22H,4-5,8-9,12-13,15-16H2
• InChIKey: URFROPYRDASJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3640223
• LogD (pH = 7.4): 3.828196
• Log P: 3.8968508
• Molar Refractivity: 123.9766 cm^3
• Polarizability: 48.358715 Å^3
• Polar Surface Area: 64.16 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: 3.79
• LOG S: -5.95
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 7