N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 478424
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(CCn1cncc1)C
• Canonical SMILES: O=C(N(CCn1cncc1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-18-8-6-7-11-20(18)21(19-9-4-3-5-10-19)16-22(26)24(2)14-15-25-13-12-23-17-25/h3-13,17,21H,14-16H2,1-2H3
• InChIKey: XVBRTBITNTZGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0054288
• LogD (pH = 7.4): 3.4697661
• Log P: 3.5371437
• Molar Refractivity: 105.2075 cm^3
• Polarizability: 40.372105 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.9
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7