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

• ChemBase ID: 616194
• Molecular Formular: C23H20ClN3O2
• Molecular Mass: 405.8768
• Monoisotopic Mass: 405.12440458
• SMILES: n1c(oc2c1ccc(C(=O)NCCCc1cnccc1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C23H20ClN3O2/c24-19-7-1-4-17(12-19)13-22-27-20-9-8-18(14-21(20)29-22)23(28)26-11-3-6-16-5-2-10-25-15-16/h1-2,4-5,7-10,12,14-15H,3,6,11,13H2,(H,26,28)
• InChIKey: IOGHVCOBIFSQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[3-(3-pyridinyl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1032033
• LogD (pH = 7.4): 4.19433
• Log P: 4.1956615
• Molar Refractivity: 112.4773 cm^3
• Polarizability: 44.09235 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -6.83
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7