2-[(3-chlorophenyl)methyl]-6-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 710680
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(COC)CCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-27-14-16-5-3-9-25(13-16)22(26)17-7-8-19-20(12-17)28-21(24-19)11-15-4-2-6-18(23)10-15/h2,4,6-8,10,12,16H,3,5,9,11,13-14H2,1H3
• InChIKey: BBMPLSDHLJTKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-6-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-6-[3-(methoxymethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(3-chlorobenzyl)-6-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.642648
• LogD (pH = 7.4): 3.6426506
• Log P: 3.6426506
• Molar Refractivity: 108.757 cm^3
• Polarizability: 42.72973 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -5.5
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4