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

• ChemBase ID: 694735
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C23H30N4O2/c1-3-4-8-22-25-20-16-18(9-10-21(20)29-22)23(28)27-13-6-5-7-19(27)11-14-26-15-12-24-17(26)2/h9-10,12,15-16,19H,3-8,11,13-14H2,1-2H3
• InChIKey: SIRIQJHHXCSCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3178089
• LogD (pH = 7.4): 3.085736
• Log P: 3.3306804
• Molar Refractivity: 112.9233 cm^3
• Polarizability: 44.281178 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: 3.7
• LOG S: -5.67
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5