2-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 374100
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(c(cc2)OC)OC)Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H24N2O4/c1-30-22-10-7-17(13-24(22)31-2)14-25-27-21-9-8-19(15-23(21)32-25)26(29)28-12-11-18-5-3-4-6-20(18)16-28/h3-10,13,15H,11-12,14,16H2,1-2H3
• InChIKey: CITZSGLLTODDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(3,4-dimethoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.024279
• LogD (pH = 7.4): 4.0242815
• Log P: 4.0242815
• Molar Refractivity: 121.6061 cm^3
• Polarizability: 47.435287 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.38
• LOG S: -5.24
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3