N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide

• ChemBase ID: 619578
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N(C1CC1)(C(=O)CNC)Cc1cc(Cl)ccc1
• Canonical SMILES: CNCC(=O)N(C1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H17ClN2O/c1-15-8-13(17)16(12-5-6-12)9-10-3-2-4-11(14)7-10/h2-4,7,12,15H,5-6,8-9H2,1H3
• InChIKey: KRMKTHSAAUVXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide
• Synonyms: N~1~-(3-chlorobenzyl)-N~1~-cyclopropyl-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2558804
• LogD (pH = 7.4): 0.29604104
• Log P: 1.7195967
• Molar Refractivity: 69.0222 cm^3
• Polarizability: 27.084866 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.33
• LOG S: -2.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5