1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine

• ChemBase ID: 577856
• Molecular Formular: C18H21ClN2O5
• Molecular Mass: 380.82274
• Monoisotopic Mass: 380.11389946
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C18H21ClN2O5/c1-23-13-4-3-7-21(10-13)18(22)15-9-14(26-20-15)11-25-16-6-5-12(19)8-17(16)24-2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3
• InChIKey: GSCOCNPFOCVSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine
• IUPAC Traditional name: 1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-methoxypiperidine
• Synonyms: 1-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3733995
• LogD (pH = 7.4): 2.3733995
• Log P: 2.3733995
• Molar Refractivity: 96.4758 cm^3
• Polarizability: 36.78369 Å^3
• Polar Surface Area: 74.03 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: 2.06
• LOG S: -3.94
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4