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

• ChemBase ID: 397938
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(CC1)OC)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: COC1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-26-17-8-10-24(11-9-17)21(25)15-4-7-19-18(13-15)23-20(27-19)12-14-2-5-16(22)6-3-14/h2-7,13,17H,8-12H2,1H3
• InChIKey: YCHPPZBMASXYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1404922
• LogD (pH = 7.4): 3.1404932
• Log P: 3.1404932
• Molar Refractivity: 104.0378 cm^3
• Polarizability: 40.88924 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: 2.41
• LOG S: -4.91
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3