N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 609617
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O5/c23-13-5-7-22(8-6-13)11-14-9-16(21-27-14)19(24)20-10-15-12-25-17-3-1-2-4-18(17)26-15/h1-4,9,13,15,23H,5-8,10-12H2,(H,20,24)
• InChIKey: LBVQYHKUQPAHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184069
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0323443
• LogD (pH = 7.4): 0.23989415
• Log P: 0.35203585
• Molar Refractivity: 97.9642 cm^3
• Polarizability: 37.437366 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.01
• LOG S: -2.37
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 5