4-chloro-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-propanamidobenzamide

• ChemBase ID: 541942
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: c1(C(=O)N(CC#C)CC=C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1NC(=O)CC)Cl)CC#C
• InChI: InChI=1S/C16H17ClN2O2/c1-4-9-19(10-5-2)16(21)13-8-7-12(17)11-14(13)18-15(20)6-3/h1,5,7-8,11H,2,6,9-10H2,3H3,(H,18,20)
• InChIKey: GCGMFYFCCOAULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-propanamidobenzamide
• IUPAC Traditional name: 4-chloro-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-2-propanamidobenzamide
• Synonyms: N-allyl-4-chloro-2-(propionylamino)-N-prop-2-yn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.462619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.422862
• LogD (pH = 7.4): 3.4228585
• Log P: 3.422862
• Molar Refractivity: 85.9674 cm^3
• Polarizability: 31.478376 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: 2.82
• LOG S: -3.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7