8-methoxy-N-[3-(methylsulfanyl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 497717
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: C1(C(=O)NCCCSC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CSCCCNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C15H21NO3S/c1-18-13-6-3-5-11-9-12(10-19-14(11)13)15(17)16-7-4-8-20-2/h3,5-6,12H,4,7-10H2,1-2H3,(H,16,17)
• InChIKey: ZTCPSXPWJOXFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[3-(methylsulfanyl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[3-(methylsulfanyl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[3-(methylthio)propyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9459822
• LogD (pH = 7.4): 1.9459822
• Log P: 1.9459822
• Molar Refractivity: 81.5371 cm^3
• Polarizability: 31.797745 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: 1.7
• LOG S: -2.81
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6