N-[2-(dimethylamino)ethyl]-3-acetamido-N-[(2-methylphenyl)methyl]propanamide

• ChemBase ID: 417253
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: N(C(=O)CCNC(=O)C)(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCNC(=O)C)Cc1ccccc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-14-7-5-6-8-16(14)13-20(12-11-19(3)4)17(22)9-10-18-15(2)21/h5-8H,9-13H2,1-4H3,(H,18,21)
• InChIKey: JQWMWCKYSHWKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-acetamido-N-[(2-methylphenyl)methyl]propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-acetamido-N-[(2-methylphenyl)methyl]propanamide
• Synonyms: 3-(acetylamino)-N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0489259
• LogD (pH = 7.4): -0.29353458
• Log P: 0.8053323
• Molar Refractivity: 89.4351 cm^3
• Polarizability: 34.44776 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8