N'-(2,5-dimethylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide

• ChemBase ID: 686859
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCCN1CCCC1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCCN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-6-7-15(2)16(12-14)20-18(23)13-17(22)19-8-5-11-21-9-3-4-10-21/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: VODZAAYLFLCRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,5-dimethylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide
• IUPAC Traditional name: N'-(2,5-dimethylphenyl)-N-[3-(pyrrolidin-1-yl)propyl]propanediamide
• Synonyms: N-(2,5-dimethylphenyl)-N'-(3-pyrrolidin-1-ylpropyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3064777
• LogD (pH = 7.4): 0.09763699
• Log P: 2.0311625
• Molar Refractivity: 94.4919 cm^3
• Polarizability: 35.47469 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: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7