N-(2,3-dimethylphenyl)-N'-[3-(morpholin-4-yl)propyl]propanediamide

• ChemBase ID: 543120
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-5-3-6-16(15(14)2)20-18(23)13-17(22)19-7-4-8-21-9-11-24-12-10-21/h3,5-6H,4,7-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: LLZRFLFGJRJVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylphenyl)-N'-[3-(morpholin-4-yl)propyl]propanediamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-N'-[3-(morpholin-4-yl)propyl]propanediamide
• Synonyms: N-(2,3-dimethylphenyl)-N'-(3-morpholin-4-ylpropyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10629904
• LogD (pH = 7.4): 1.2602023
• Log P: 1.4068646
• Molar Refractivity: 96.0254 cm^3
• Polarizability: 36.17449 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.7
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7