2-[4-({[(3-chlorophenyl)methyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 773427
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CCCN(C(=O)Nc1ccc(cc1)CC(=O)NC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-3-11-24(14-16-5-4-6-17(21)12-16)20(26)23-18-9-7-15(8-10-18)13-19(25)22-2/h4-10,12H,3,11,13-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: ZXQRMHDMNLGQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[(3-chlorophenyl)methyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[4-({[(3-chlorophenyl)methyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-[4-({[(3-chlorobenzyl)(propyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5870926
• LogD (pH = 7.4): 3.5870922
• Log P: 3.5870926
• Molar Refractivity: 106.1076 cm^3
• Polarizability: 40.053383 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.71
• LOG S: -4.24
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7