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

• ChemBase ID: 865465
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O5/c1-21-9-13-18-14(24-19-13)7-17-16(20)11-6-10-4-3-5-12(22-2)15(10)23-8-11/h3-5,11H,6-9H2,1-2H3,(H,17,20)
• InChIKey: IFCYEYWSNNDUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.148861
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8805539
• LogD (pH = 7.4): 0.8805469
• Log P: 0.880554
• Molar Refractivity: 85.3333 cm^3
• Polarizability: 32.395702 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.29
• LOG S: -3.19
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6