4-(4-chlorophenyl)-N-(quinolin-3-ylmethyl)butanamide

• ChemBase ID: 745621
• Molecular Formular: C20H19ClN2O
• Molecular Mass: 338.83066
• Monoisotopic Mass: 338.11859092
• SMILES: n1c2c(cc(c1)CNC(=O)CCCc1ccc(Cl)cc1)cccc2
• Canonical SMILES: O=C(NCc1cnc2c(c1)cccc2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H19ClN2O/c21-18-10-8-15(9-11-18)4-3-7-20(24)23-14-16-12-17-5-1-2-6-19(17)22-13-16/h1-2,5-6,8-13H,3-4,7,14H2,(H,23,24)
• InChIKey: QJLPRWDHBUJNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-(quinolin-3-ylmethyl)butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-(quinolin-3-ylmethyl)butanamide
• Synonyms: 4-(4-chlorophenyl)-N-(quinolin-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.383637
• LogD (pH = 7.4): 4.402787
• Log P: 4.4030375
• Molar Refractivity: 96.6252 cm^3
• Polarizability: 38.832985 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -4.94
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6