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

• ChemBase ID: 562801
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H23N3O5/c1-15-18(23-20(30-15)16-5-7-17(8-6-16)22(27)28-2)14-24-9-11-25(12-10-24)21(26)19-4-3-13-29-19/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: QRZORTGVMOTPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8555052
• LogD (pH = 7.4): 2.1488712
• Log P: 2.1542494
• Molar Refractivity: 120.4472 cm^3
• Polarizability: 42.106167 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.23
• LOG S: -3.4
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 5