2-[(4-chlorophenyl)methyl]-N-[1-(pyridin-4-yl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 699747
• Molecular Formular: C23H20ClN3O2
• Molecular Mass: 405.8768
• Monoisotopic Mass: 405.12440458
• SMILES: n1c(oc2c1cc(C(=O)NC(c1ccncc1)CC)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H20ClN3O2/c1-2-19(16-9-11-25-12-10-16)27-23(28)17-5-8-21-20(14-17)26-22(29-21)13-15-3-6-18(24)7-4-15/h3-12,14,19H,2,13H2,1H3,(H,27,28)
• InChIKey: UDDDMEZOKHPZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-N-[1-(pyridin-4-yl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-N-[1-(pyridin-4-yl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(4-chlorobenzyl)-N-[1-(4-pyridinyl)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2933273
• LogD (pH = 7.4): 4.399934
• Log P: 4.4015293
• Molar Refractivity: 112.0641 cm^3
• Polarizability: 44.08886 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.55
• LOG S: -6.18
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5