N-[4-(2,1,3-benzothiadiazol-4-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase ID: 865679
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc(NC(=O)CC)c(c2)OC
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1OC)c1cccc2c1nsn2
• InChI: InChI=1S/C19H18N4O3S/c1-3-17(24)21-15-9-14-12(7-16(15)26-2)11(8-18(25)20-14)10-5-4-6-13-19(10)23-27-22-13/h4-7,9,11H,3,8H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: PUHQNMHEBGQDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,1,3-benzothiadiazol-4-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC Traditional name: N-[4-(2,1,3-benzothiadiazol-4-yl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl]propanamide
• Synonyms: N-[4-(2,1,3-benzothiadiazol-4-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.316467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8616457
• LogD (pH = 7.4): 2.861641
• Log P: 2.861646
• Molar Refractivity: 105.265 cm^3
• Polarizability: 39.62803 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.5
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4