2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 691674
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: n1c(oc(c1CN1CC(c2nc3c(o2)cccc3)CCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C25H25N3O5/c1-15-19(27-25(32-15)17-10-21(29-2)23-22(11-17)30-14-31-23)13-28-9-5-6-16(12-28)24-26-18-7-3-4-8-20(18)33-24/h3-4,7-8,10-11,16H,5-6,9,12-14H2,1-2H3
• InChIKey: RQHPJOUGGLDOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 2-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8513508
• LogD (pH = 7.4): 2.625064
• Log P: 3.5231936
• Molar Refractivity: 130.0173 cm^3
• Polarizability: 48.187805 Å^3
• Polar Surface Area: 82.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.44
• LOG S: -3.91
• Polar Surface Area: 82.99 Å^2
• Rotatable Bonds: 4