5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase ID: 846729
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCC)c(ccc(c1)C)NC
• Canonical SMILES: CCCN(C(=O)c1cc(C)ccc1NC)CC#Cc1ccccc1
• InChI: InChI=1S/C21H24N2O/c1-4-14-23(15-8-11-18-9-6-5-7-10-18)21(24)19-16-17(2)12-13-20(19)22-3/h5-7,9-10,12-13,16,22H,4,14-15H2,1-3H3
• InChIKey: IKJIOXMQRXUUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• IUPAC Traditional name: 5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• Synonyms: 5-methyl-2-(methylamino)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9830213
• LogD (pH = 7.4): 4.9850593
• Log P: 4.985085
• Molar Refractivity: 99.6819 cm^3
• Polarizability: 37.46637 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.93
• LOG S: -4.89
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7