N-[(3-chlorophenyl)methyl]-N-propylpent-4-ynamide

• ChemBase ID: 854959
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)CCC#C
• Canonical SMILES: CCCN(C(=O)CCC#C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClNO/c1-3-5-9-15(18)17(10-4-2)12-13-7-6-8-14(16)11-13/h1,6-8,11H,4-5,9-10,12H2,2H3
• InChIKey: MNFKQXVMKBQEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-propylpent-4-ynamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-propylpent-4-ynamide
• Synonyms: N-(3-chlorobenzyl)-N-propylpent-4-ynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4074304
• LogD (pH = 7.4): 3.4074304
• Log P: 3.4074304
• Molar Refractivity: 75.2398 cm^3
• Polarizability: 28.8692 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.32
• LOG S: -3.96
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7