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

• ChemBase ID: 788673
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(=O)NCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C21H21N3O5/c1-27-16-6-3-13(9-18(16)28-2)10-20-23-15-5-4-14(11-17(15)29-20)21(26)24-8-7-22-19(25)12-24/h3-6,9,11H,7-8,10,12H2,1-2H3,(H,22,25)
• InChIKey: UDEOFONSPSNZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98310924
• LogD (pH = 7.4): 0.9831112
• Log P: 0.9831117
• Molar Refractivity: 104.5184 cm^3
• Polarizability: 40.919037 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.91
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 5