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

• ChemBase ID: 415350
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NC1c3c(CC1)cccc3)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H24N2O4/c1-30-22-12-7-16(13-24(22)31-2)14-25-27-21-11-9-18(15-23(21)32-25)26(29)28-20-10-8-17-5-3-4-6-19(17)20/h3-7,9,11-13,15,20H,8,10,14H2,1-2H3,(H,28,29)
• InChIKey: SIBUICZILBSDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.304939
• LogD (pH = 7.4): 4.304941
• Log P: 4.304941
• Molar Refractivity: 120.9806 cm^3
• Polarizability: 47.435143 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: 4.8
• LOG S: -6.3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4