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

• ChemBase ID: 387832
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H27N3O4/c1-17-22(25-23(31-17)18-6-10-21(29-2)11-7-18)16-26-12-14-27(15-13-26)20-8-4-19(5-9-20)24(28)30-3/h4-11H,12-16H2,1-3H3
• InChIKey: DXIRZKSKESPCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4160676
• LogD (pH = 7.4): 3.646564
• Log P: 3.746383
• Molar Refractivity: 130.0763 cm^3
• Polarizability: 46.01767 Å^3
• Polar Surface Area: 68.04 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: 3.61
• LOG S: -4.29
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 5