8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 336590
• Molecular Formular: C17H20N4O3S2
• Molecular Mass: 392.4957
• Monoisotopic Mass: 392.09768252
• SMILES: s1c(nnc1C)SCCCNC(=O)C1c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H20N4O3S2/c1-10-20-21-17(26-10)25-8-4-7-18-16(23)12-9-14(22)19-15-11(12)5-3-6-13(15)24-2/h3,5-6,12H,4,7-9H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: JFPNCYDYAGYXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.207998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.96690357
• LogD (pH = 7.4): 0.9668997
• Log P: 0.96690613
• Molar Refractivity: 104.6156 cm^3
• Polarizability: 38.84059 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -3.13
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7