N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase ID: 689098
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(nonc1C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1nonc1C
• InChI: InChI=1S/C16H19N3O4/c1-10-14(19-23-18-10)7-16(20)17-8-11-5-12-3-4-13(21-2)6-15(12)22-9-11/h3-4,6,11H,5,7-9H2,1-2H3,(H,17,20)
• InChIKey: KBTCZZOYLLKPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7645818
• LogD (pH = 7.4): 0.7645818
• Log P: 0.7645818
• Molar Refractivity: 83.6098 cm^3
• Polarizability: 31.58916 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -2.09
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5