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

• ChemBase ID: 549465
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H30N2O5/c1-18-24(27-25(33-18)20-6-8-21(9-7-20)26(29)31-3)16-28-14-4-5-19(15-28)17-32-23-12-10-22(30-2)11-13-23/h6-13,19H,4-5,14-17H2,1-3H3
• InChIKey: NMROXKAOMXHLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8458575
• LogD (pH = 7.4): 3.585502
• Log P: 4.162512
• Molar Refractivity: 136.2311 cm^3
• Polarizability: 49.243275 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.61
• LOG S: -5.12
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 7