4-(hydroxymethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase ID: 407382
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C(=O)(c1ccc(cc1)CO)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)CO)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NO2/c1-2-14-21(15-6-9-17-7-4-3-5-8-17)20(23)19-12-10-18(16-22)11-13-19/h3-5,7-8,10-13,22H,2,14-16H2,1H3
• InChIKey: HDCMVXASAAJGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• Synonyms: 4-(hydroxymethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5815358
• LogD (pH = 7.4): 3.5815358
• Log P: 3.581536
• Molar Refractivity: 91.2628 cm^3
• Polarizability: 35.160976 Å^3
• Polar Surface Area: 40.54 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: 2.35
• LOG S: -3.44
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7