N'-(3-chloro-4-methylphenyl)-N-[3-(propan-2-yloxy)propyl]propanediamide

• ChemBase ID: 602876
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: C(=O)(CC(=O)NCCCOC(C)C)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NCCCOC(C)C
• InChI: InChI=1S/C16H23ClN2O3/c1-11(2)22-8-4-7-18-15(20)10-16(21)19-13-6-5-12(3)14(17)9-13/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: SWWHGYUFJQQPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-methylphenyl)-N-[3-(propan-2-yloxy)propyl]propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-methylphenyl)-N-(3-isopropoxypropyl)propanediamide
• Synonyms: N-(3-chloro-4-methylphenyl)-N'-(3-isopropoxypropyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4237514
• LogD (pH = 7.4): 2.4237506
• Log P: 2.4237514
• Molar Refractivity: 88.9063 cm^3
• Polarizability: 33.662918 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.21
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8