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

• ChemBase ID: 590954
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2nc(no2)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-29-23(28)16-10-8-15(9-11-16)21-25-20(31-26-21)14-27-12-4-5-17(13-27)22-24-18-6-2-3-7-19(18)30-22/h2-3,6-11,17H,4-5,12-14H2,1H3
• InChIKey: MRKLNHVEJNRXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.082146
• LogD (pH = 7.4): 3.8177671
• Log P: 4.357352
• Molar Refractivity: 124.7282 cm^3
• Polarizability: 44.99369 Å^3
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.2
• LOG S: -4.29
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 5