2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 640252
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: n1c(oc2c1ccc(C(=O)NC1CCN(CC1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-25-9-7-17(8-10-25)23-21(26)15-5-6-18-19(13-15)27-20(24-18)12-14-3-2-4-16(22)11-14/h2-6,11,13,17H,7-10,12H2,1H3,(H,23,26)
• InChIKey: IDFSANFFCADISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-(1-methyl-4-piperidinyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07849249
• LogD (pH = 7.4): 1.8233284
• Log P: 2.9824371
• Molar Refractivity: 106.1167 cm^3
• Polarizability: 41.72023 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.88
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4