N-butyl-N-cycloheptyl-3-acetamidopropanamide

• ChemBase ID: 542837
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: C(=O)(N(C1CCCCCC1)CCCC)CCNC(=O)C
• Canonical SMILES: CCCCN(C(=O)CCNC(=O)C)C1CCCCCC1
• InChI: InChI=1S/C16H30N2O2/c1-3-4-13-18(15-9-7-5-6-8-10-15)16(20)11-12-17-14(2)19/h15H,3-13H2,1-2H3,(H,17,19)
• InChIKey: XJSJTIGKDINIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-cycloheptyl-3-acetamidopropanamide
• IUPAC Traditional name: N-butyl-N-cycloheptyl-3-acetamidopropanamide
• Synonyms: 3-(acetylamino)-N-butyl-N-cycloheptylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.280865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1165311
• LogD (pH = 7.4): 2.1165316
• Log P: 2.1165316
• Molar Refractivity: 81.251 cm^3
• Polarizability: 31.88589 Å^3
• Polar Surface Area: 49.41 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: 3.14
• LOG S: -3.94
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7