N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 745829
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(onc1C)C)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4/c1-13-17(14(2)27-22-13)12-21-20(24)15-5-6-18(19(11-15)25-4)26-16-7-9-23(3)10-8-16/h5-6,11,16H,7-10,12H2,1-4H3,(H,21,24)
• InChIKey: HTZVIYCKSNHOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.81
• LOG S: -3.47
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.6512936
• LogD (pH = 7.4): 0.10828783
• Log P: 1.1789758
• Molar Refractivity: 104.2064 cm^3
• Polarizability: 39.16947 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.478391
• H Acceptors: 5
• H Donor: 1