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

• ChemBase ID: 581290
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C20H25N3O4/c1-22(12-16-10-14-4-2-3-5-19(14)26-16)20(25)18-11-17(27-21-18)13-23-8-6-15(24)7-9-23/h2-5,11,15-16,24H,6-10,12-13H2,1H3
• InChIKey: GQYVXMZBKYQSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.179251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4388207
• LogD (pH = 7.4): 0.83284396
• Log P: 0.9447966
• Molar Refractivity: 101.6763 cm^3
• Polarizability: 38.55679 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: -1.27
• LOG S: -2.13