8-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 555934
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C17H21N3O3S/c1-20-8-6-19-17(20)24-9-7-18-16(21)13-10-12-4-3-5-14(22-2)15(12)23-11-13/h3-6,8,13H,7,9-11H2,1-2H3,(H,18,21)
• InChIKey: XBJKFVDKXQDUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7198138
• LogD (pH = 7.4): 1.8945681
• Log P: 1.8974545
• Molar Refractivity: 94.0757 cm^3
• Polarizability: 36.305187 Å^3
• Polar Surface Area: 65.38 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: 1.92
• LOG S: -3.37
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6