N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 453875
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17ClN4O2/c21-12-7-8-16-17(10-12)24-18(23-16)6-3-9-22-20(27)14-11-19(26)25-15-5-2-1-4-13(14)15/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: UYPLQGPQAPQYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722832
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.558418
• LogD (pH = 7.4): 2.7160878
• Log P: 2.7185793
• Molar Refractivity: 105.1066 cm^3
• Polarizability: 40.494057 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.41
• LOG S: -4.04
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5