N-(2,3-dihydro-1H-inden-2-yl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 449026
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NC1Cc3c(C1)cccc3)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H24N2O4/c1-30-22-10-7-16(11-24(22)31-2)12-25-28-21-9-8-19(15-23(21)32-25)26(29)27-20-13-17-5-3-4-6-18(17)14-20/h3-11,15,20H,12-14H2,1-2H3,(H,27,29)
• InChIKey: GKRMAZFYKVGREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.149031
• LogD (pH = 7.4): 4.1490335
• Log P: 4.1490335
• Molar Refractivity: 121.1346 cm^3
• Polarizability: 47.437443 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -6.46
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4