1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(6-methylpyridin-2-yl)piperazine

• ChemBase ID: 844528
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C22H24N4O4/c1-16-4-3-5-20(23-16)25-10-12-26(13-11-25)22(27)19-14-30-21(24-19)15-29-18-8-6-17(28-2)7-9-18/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: HPCDXKBANYJTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(6-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(6-methylpyridin-2-yl)piperazine
• Synonyms: 1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-(6-methyl-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8171801
• LogD (pH = 7.4): 2.1222088
• Log P: 2.327672
• Molar Refractivity: 111.4299 cm^3
• Polarizability: 42.049427 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -4.31
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 5