N-[2-(ethylsulfanyl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 347041
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: C1(C(=O)NCCSCC)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCSCCNC(=O)C1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C15H21NO3S/c1-3-20-7-6-16-15(17)12-8-11-4-5-13(18-2)9-14(11)19-10-12/h4-5,9,12H,3,6-8,10H2,1-2H3,(H,16,17)
• InChIKey: BPHIFCMBJUMEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(ethylthio)ethyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.392016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.983145
• LogD (pH = 7.4): 1.983145
• Log P: 1.983145
• Molar Refractivity: 81.6235 cm^3
• Polarizability: 31.797613 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.99
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6