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

• ChemBase ID: 571290
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1(C(C(=O)NCCC(=O)NC2CCCCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-8-7-9-16(14-15)19(23(2)3)20(25)21-13-12-18(24)22-17-10-5-4-6-11-17/h7-9,14,17,19H,4-6,10-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: XWZCWZFOHPMVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-[(dimethylamino)(3-methylphenyl)acetyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60910666
• LogD (pH = 7.4): 2.184133
• Log P: 2.465737
• Molar Refractivity: 100.7078 cm^3
• Polarizability: 39.243076 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: 2.56
• LOG S: -3.9
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7