N-benzyl-4-cyclobutaneamido-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 588728
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: C(=O)(N(Cc1ccccc1)CC#C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: C#CCN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)Cc1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-2-15-24(16-17-7-4-3-5-8-17)22(26)19-11-13-20(14-12-19)23-21(25)18-9-6-10-18/h1,3-5,7-8,11-14,18H,6,9-10,15-16H2,(H,23,25)
• InChIKey: RYPDAGMSOWOPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-cyclobutaneamido-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: N-benzyl-4-cyclobutaneamido-N-(prop-2-yn-1-yl)benzamide
• Synonyms: N-benzyl-4-[(cyclobutylcarbonyl)amino]-N-prop-2-yn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6858697
• LogD (pH = 7.4): 3.6858692
• Log P: 3.6858697
• Molar Refractivity: 103.9858 cm^3
• Polarizability: 38.69615 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.97
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7