N-(2-methoxyethyl)-3-pentanamido-N-propylbenzamide

• ChemBase ID: 823065
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(c1cc(NC(=O)CCCC)ccc1)N(CCOC)CCC
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N(CCOC)CCC
• InChI: InChI=1S/C18H28N2O3/c1-4-6-10-17(21)19-16-9-7-8-15(14-16)18(22)20(11-5-2)12-13-23-3/h7-9,14H,4-6,10-13H2,1-3H3,(H,19,21)
• InChIKey: CGBKCYMYIFVAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-pentanamido-N-propylbenzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-pentanamido-N-propylbenzamide
• Synonyms: N-(2-methoxyethyl)-3-(pentanoylamino)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9309766
• LogD (pH = 7.4): 2.9309764
• Log P: 2.9309766
• Molar Refractivity: 93.9378 cm^3
• Polarizability: 35.305725 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.15
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 10