N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 697161
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: C1(C(=O)NCCCSCc2occc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCSCc1ccco1
• InChI: InChI=1S/C18H21NO3S/c20-18(15-11-14-5-1-2-7-17(14)22-12-15)19-8-4-10-23-13-16-6-3-9-21-16/h1-3,5-7,9,15H,4,8,10-13H2,(H,19,20)
• InChIKey: CQIHWEBORBHKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6286879
• LogD (pH = 7.4): 2.6286879
• Log P: 2.6286879
• Molar Refractivity: 92.2806 cm^3
• Polarizability: 35.73588 Å^3
• Polar Surface Area: 51.47 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: 2.71
• LOG S: -3.93
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7