2-[(3,4-dimethoxyphenyl)methyl]-N-(1H-indol-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 391358
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: n1c(oc2c1ccc(C(=O)NCc1c3c([nH]cc3)ccc1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C26H23N3O4/c1-31-22-9-6-16(12-24(22)32-2)13-25-29-21-8-7-17(14-23(21)33-25)26(30)28-15-18-4-3-5-20-19(18)10-11-27-20/h3-12,14,27H,13,15H2,1-2H3,(H,28,30)
• InChIKey: SZLKANLGCSGZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-(1H-indol-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-(1H-indol-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-(1H-indol-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8594763
• LogD (pH = 7.4): 3.8594787
• Log P: 3.859479
• Molar Refractivity: 124.4863 cm^3
• Polarizability: 49.696236 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.38
• LOG S: -6.25
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 5