1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase ID: 451953
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H27N3O4/c1-15-5-3-4-10-24(15)16-11-23(12-16)21(25)19-13-28-20(22-19)14-27-18-8-6-17(26-2)7-9-18/h6-9,13,15-16H,3-5,10-12,14H2,1-2H3
• InChIKey: GBZDWXMCNGLVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC Traditional name: 1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}-2-methylpiperidine
• Synonyms: 1-[1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-yl]-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2739406
• LogD (pH = 7.4): 1.9069626
• Log P: 2.2551048
• Molar Refractivity: 104.4143 cm^3
• Polarizability: 40.44301 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.94
• LOG S: -2.81
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 6