N-[1-(cyclohex-1-en-1-yl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase ID: 580195
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(CC(=O)NC(C1=CCCCC1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-13-8-10-16(11-9-13)20-18(22)12-17(21)19-14(2)15-6-4-3-5-7-15/h6,8-11,14H,3-5,7,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: IIDMUQOUZOGPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-N'-(4-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.236572
• LogD (pH = 7.4): 3.2365713
• Log P: 3.236572
• Molar Refractivity: 89.962 cm^3
• Polarizability: 33.783634 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.31
• LOG S: -4.22
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5