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

• ChemBase ID: 747616
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C25H25N3O4/c1-16-21(27-23(31-16)17-9-11-18(12-10-17)25(29)30-2)15-28-13-5-6-19(14-28)24-26-20-7-3-4-8-22(20)32-24/h3-4,7-12,19H,5-6,13-15H2,1-2H3
• InChIKey: GYLCJJSCZBLIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3742379
• LogD (pH = 7.4): 3.14749
• Log P: 4.0611086
• Molar Refractivity: 129.8125 cm^3
• Polarizability: 47.625484 Å^3
• Polar Surface Area: 81.6 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: 3.77
• LOG S: -5.17
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 5