3-cyclopentaneamido-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase ID: 846496
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(c1cc(NC(=O)C2CCCC2)ccc1)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NC(=O)C1CCCC1)CC#C
• InChI: InChI=1S/C19H22N2O2/c1-3-12-21(13-4-2)19(23)16-10-7-11-17(14-16)20-18(22)15-8-5-6-9-15/h1,4,7,10-11,14-15H,2,5-6,8-9,12-13H2,(H,20,22)
• InChIKey: NOTGZSZPIWOGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamido-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC Traditional name: 3-cyclopentaneamido-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• Synonyms: N-allyl-3-[(cyclopentylcarbonyl)amino]-N-prop-2-yn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.137215
• LogD (pH = 7.4): 3.137215
• Log P: 3.1372151
• Molar Refractivity: 93.1369 cm^3
• Polarizability: 34.384686 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: 2.94
• LOG S: -3.98
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7