2-chloro-N-propyl-4-({[3-(pyridin-2-yl)propyl]carbamoyl}amino)benzamide

• ChemBase ID: 506147
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: c1(c(cc(NC(=O)NCCCc2ncccc2)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H23ClN4O2/c1-2-10-22-18(25)16-9-8-15(13-17(16)20)24-19(26)23-12-5-7-14-6-3-4-11-21-14/h3-4,6,8-9,11,13H,2,5,7,10,12H2,1H3,(H,22,25)(H2,23,24,26)
• InChIKey: BJZWYIRAAMGCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propyl-4-({[3-(pyridin-2-yl)propyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-N-propyl-4-({[3-(pyridin-2-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N-propyl-4-({[(3-pyridin-2-ylpropyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702072
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7253458
• LogD (pH = 7.4): 2.7720902
• Log P: 2.7727246
• Molar Refractivity: 103.9348 cm^3
• Polarizability: 38.98116 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.02
• LOG S: -3.21
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8