N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 467106
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1c(onc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)CO
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1noc(n1)CO
• InChI: InChI=1S/C16H19N3O5/c1-22-12-4-2-3-10-7-11(9-23-15(10)12)16(21)17-6-5-13-18-14(8-20)24-19-13/h2-4,11,20H,5-9H2,1H3,(H,17,21)
• InChIKey: LTXVRWVZQVKSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-8-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49845517
• LogD (pH = 7.4): 0.49845353
• Log P: 0.49845523
• Molar Refractivity: 85.2815 cm^3
• Polarizability: 32.327957 Å^3
• Polar Surface Area: 106.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.18
• LOG S: -2.79
• Polar Surface Area: 106.71 Å^2
• Rotatable Bonds: 6