N'-(butan-2-yl)-N-cyclopentyl-N'-(3-phenylprop-2-yn-1-yl)butanediamide

• ChemBase ID: 626006
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C(=O)(N(CC#Cc1ccccc1)C(CC)C)CCC(=O)NC1CCCC1
• Canonical SMILES: CCC(N(C(=O)CCC(=O)NC1CCCC1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-3-18(2)24(17-9-12-19-10-5-4-6-11-19)22(26)16-15-21(25)23-20-13-7-8-14-20/h4-6,10-11,18,20H,3,7-8,13-17H2,1-2H3,(H,23,25)
• InChIKey: UESOPDOLIOZIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(butan-2-yl)-N-cyclopentyl-N'-(3-phenylprop-2-yn-1-yl)butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-(3-phenylprop-2-yn-1-yl)-N'-(sec-butyl)succinamide
• Synonyms: N-(sec-butyl)-N'-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.560566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5075843
• LogD (pH = 7.4): 3.5075843
• Log P: 3.5075843
• Molar Refractivity: 102.2206 cm^3
• Polarizability: 40.376522 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.79
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 9