methyl 4-[5-methyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate

• ChemBase ID: 431223
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C25H29N3O3/c1-18-5-4-6-20(15-18)16-27-11-13-28(14-12-27)17-23-19(2)31-24(26-23)21-7-9-22(10-8-21)25(29)30-3/h4-10,15H,11-14,16-17H2,1-3H3
• InChIKey: YPRGVTBJCFOWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-methyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-methyl-4-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1,3-oxazol-2-yl]benzoate
• Synonyms: methyl 4-(5-methyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8776803
• LogD (pH = 7.4): 3.6283028
• Log P: 4.2508283
• Molar Refractivity: 132.7684 cm^3
• Polarizability: 47.50344 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.67
• LOG S: -3.47
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6