4-(2-cyclopropyl-1H-imidazol-1-yl)-N-ethyl-N-phenylbenzamide

• ChemBase ID: 684171
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c1(n(c2ccc(C(=O)N(c3ccccc3)CC)cc2)ccn1)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1ccnc1C1CC1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-2-23(18-6-4-3-5-7-18)21(25)17-10-12-19(13-11-17)24-15-14-22-20(24)16-8-9-16/h3-7,10-16H,2,8-9H2,1H3
• InChIKey: MRECMMIFSRYXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopropyl-1H-imidazol-1-yl)-N-ethyl-N-phenylbenzamide
• IUPAC Traditional name: 4-(2-cyclopropylimidazol-1-yl)-N-ethyl-N-phenylbenzamide
• Synonyms: 4-(2-cyclopropyl-1H-imidazol-1-yl)-N-ethyl-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.8788896
• Log P: 3.9520302
• Molar Refractivity: 109.2443 cm^3
• Polarizability: 38.44931 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0906076

供应商提供(Chembridge)

• Log P: 2.88
• LOG S: -4.08
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0