2-[(4-chlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1,3-benzoxazole

• ChemBase ID: 548068
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1c(oc2c1cc(C(=O)N1CC(OC)CCC1)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-26-17-3-2-10-24(13-17)21(25)15-6-9-19-18(12-15)23-20(27-19)11-14-4-7-16(22)8-5-14/h4-9,12,17H,2-3,10-11,13H2,1H3
• InChIKey: YONSHRUEJKXKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(4-chlorobenzyl)-5-[(3-methoxy-1-piperidinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5978951
• LogD (pH = 7.4): 3.597896
• Log P: 3.597896
• Molar Refractivity: 103.817 cm^3
• Polarizability: 40.88923 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.48
• LOG S: -4.84
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3