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

• ChemBase ID: 773069
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc(c(c2)NC(=O)CCC)OC
• Canonical SMILES: CCCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1cccc2c1nsn2
• InChI: InChI=1S/C20H20N4O3S/c1-3-5-18(25)22-16-8-13-12(9-19(26)21-15(13)10-17(16)27-2)11-6-4-7-14-20(11)24-28-23-14/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: OMXXLQNSBWMAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.489594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3062143
• LogD (pH = 7.4): 3.3062112
• Log P: 3.3062146
• Molar Refractivity: 109.866 cm^3
• Polarizability: 41.465733 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -4.05
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5