N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase ID: 456182
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCCc1sccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C19H23NO3S/c1-22-16-8-7-15-10-14(13-23-18(15)11-16)12-20-19(21)6-2-4-17-5-3-9-24-17/h3,5,7-9,11,14H,2,4,6,10,12-13H2,1H3,(H,20,21)
• InChIKey: PRFCSBMRWHZOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4605346
• LogD (pH = 7.4): 3.4605348
• Log P: 3.4605348
• Molar Refractivity: 95.2656 cm^3
• Polarizability: 36.981415 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.61
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7