N-cyclopentyl-N'-[(2,5-dimethylphenyl)methyl]butanediamide

• ChemBase ID: 545867
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: c1(c(ccc(c1)C)C)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1cc(C)ccc1C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-13-7-8-14(2)15(11-13)12-19-17(21)9-10-18(22)20-16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QQAWUIQTHIKVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[(2,5-dimethylphenyl)methyl]butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[(2,5-dimethylphenyl)methyl]succinamide
• Synonyms: N-cyclopentyl-N'-(2,5-dimethylbenzyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5410016
• LogD (pH = 7.4): 2.5410018
• Log P: 2.5410018
• Molar Refractivity: 88.083 cm^3
• Polarizability: 33.955894 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.89
• LOG S: -3.87
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6