N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 672226
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-27-12-6-7-15-13(10-12)14(11-19(25)24-15)20(26)21-9-8-18-22-16-4-2-3-5-17(16)23-18/h2-7,10,14H,8-9,11H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: XGYMUCOYOOHVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.803989
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0926281
• LogD (pH = 7.4): 1.3154901
• Log P: 1.319336
• Molar Refractivity: 101.1574 cm^3
• Polarizability: 39.47397 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.92
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5