N'-(butan-2-yl)-N'-[(3-chlorophenyl)methyl]pentanediamide

• ChemBase ID: 718423
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N(C(=O)CCCC(=O)N)(Cc1cc(Cl)ccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCCC(=O)N)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H23ClN2O2/c1-3-12(2)19(16(21)9-5-8-15(18)20)11-13-6-4-7-14(17)10-13/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H2,18,20)
• InChIKey: XXMKRNDYSBUPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(butan-2-yl)-N'-[(3-chlorophenyl)methyl]pentanediamide
• IUPAC Traditional name: N'-[(3-chlorophenyl)methyl]-N'-(sec-butyl)pentanediamide
• Synonyms: N-(sec-butyl)-N-(3-chlorobenzyl)pentanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.111162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5039756
• LogD (pH = 7.4): 2.5039759
• Log P: 2.5039759
• Molar Refractivity: 84.6846 cm^3
• Polarizability: 33.029217 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -3.83
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 8