2-[(4-methoxyphenyl)methyl]-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 579155
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: n1c(oc2c1ccc(C(=O)NCCNc1cnccc1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C23H22N4O3/c1-29-19-7-4-16(5-8-19)13-22-27-20-9-6-17(14-21(20)30-22)23(28)26-12-11-25-18-3-2-10-24-15-18/h2-10,14-15,25H,11-13H2,1H3,(H,26,28)
• InChIKey: YKDWOADTRDKVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-ylamino)ethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(4-methoxybenzyl)-N-[2-(pyridin-3-ylamino)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9742779
• LogD (pH = 7.4): 2.24536
• Log P: 2.2507417
• Molar Refractivity: 114.4499 cm^3
• Polarizability: 44.04868 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -3.48
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 8