2-[(8-chloroquinolin-2-yl)formamido]-N-methylpentanamide

• ChemBase ID: 335369
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: n1c(C(=O)NC(C(=O)NC)CCC)ccc2c1c(Cl)ccc2
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H18ClN3O2/c1-3-5-12(15(21)18-2)20-16(22)13-9-8-10-6-4-7-11(17)14(10)19-13/h4,6-9,12H,3,5H2,1-2H3,(H,18,21)(H,20,22)
• InChIKey: YXTSZGSTKXTQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-chloroquinolin-2-yl)formamido]-N-methylpentanamide
• IUPAC Traditional name: 2-[(8-chloroquinolin-2-yl)formamido]-N-methylpentanamide
• Synonyms: 8-chloro-N-{1-[(methylamino)carbonyl]butyl}quinoline-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6256838
• LogD (pH = 7.4): 2.6256838
• Log P: 2.6256838
• Molar Refractivity: 84.8096 cm^3
• Polarizability: 33.929184 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.22
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5