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

• ChemBase ID: 708665
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H30N2O4/c1-19-24(28-26(33-19)21-11-13-22(14-12-21)27(31)32-2)18-29-16-6-9-23(17-29)25(30)15-10-20-7-4-3-5-8-20/h3-5,7-8,11-14,23H,6,9-10,15-18H2,1-2H3
• InChIKey: QVJSOVJELVVJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methyl-4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-methyl-4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(5-methyl-4-{[3-(3-phenylpropanoyl)-1-piperidinyl]methyl}-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.056732
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0852492
• LogD (pH = 7.4): 4.6901464
• Log P: 5.0033665
• Molar Refractivity: 138.1664 cm^3
• Polarizability: 49.806255 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.61
• LOG S: -5.45
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8