N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 735401
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: c1(oc(cc1)CSC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21NO4S/c1-21-15-5-3-4-13-8-12(10-22-17(13)15)9-19-18(20)16-7-6-14(23-16)11-24-2/h3-7,12H,8-11H2,1-2H3,(H,19,20)
• InChIKey: MHENQIDHOUVFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-[(methylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3737197
• LogD (pH = 7.4): 2.3737197
• Log P: 2.3737197
• Molar Refractivity: 94.8862 cm^3
• Polarizability: 36.22011 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.98
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 6