3-butanamido-N-[1-(dimethylamino)propan-2-yl]benzamide

• ChemBase ID: 643907
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(NC(CN(C)C)C)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(CN(C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-5-7-15(20)18-14-9-6-8-13(10-14)16(21)17-12(2)11-19(3)4/h6,8-10,12H,5,7,11H2,1-4H3,(H,17,21)(H,18,20)
• InChIKey: XVWJGNOZVIDWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[1-(dimethylamino)propan-2-yl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[1-(dimethylamino)propan-2-yl]benzamide
• Synonyms: 3-(butyrylamino)-N-[2-(dimethylamino)-1-methylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1750814
• LogD (pH = 7.4): 0.52357835
• Log P: 1.8655967
• Molar Refractivity: 86.5619 cm^3
• Polarizability: 32.45454 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: -2.99
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7