N-cyclopropyl-N-(3-phenylprop-2-yn-1-yl)-3-propanamidobenzamide

• ChemBase ID: 570691
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: C(=O)(N(C1CC1)CC#Cc1ccccc1)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-2-21(25)23-19-12-6-11-18(16-19)22(26)24(20-13-14-20)15-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,16,20H,2,13-15H2,1H3,(H,23,25)
• InChIKey: KVDOLQHMPXGIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(3-phenylprop-2-yn-1-yl)-3-propanamidobenzamide
• IUPAC Traditional name: N-cyclopropyl-N-(3-phenylprop-2-yn-1-yl)-3-propanamidobenzamide
• Synonyms: N-cyclopropyl-N-(3-phenylprop-2-yn-1-yl)-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.873366
• LogD (pH = 7.4): 3.8733659
• Log P: 3.873366
• Molar Refractivity: 101.8754 cm^3
• Polarizability: 38.68961 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -4.03
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7