N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 785415
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cc2c(s1)CCCC2)C
• InChI: InChI=1S/C21H22N2O2S/c1-23(21(24)19-12-14-6-3-4-8-18(14)26-19)13-15-9-10-17(25-2)20-16(15)7-5-11-22-20/h5,7,9-12H,3-4,6,8,13H2,1-2H3
• InChIKey: GJUXHOCOTGZAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4928346
• LogD (pH = 7.4): 4.493264
• Log P: 4.49327
• Molar Refractivity: 104.2371 cm^3
• Polarizability: 40.70994 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.84
• LOG S: -5.15
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4