3-[2-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 646073
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(16-9-5-4-6-10-16)21-20(25)22-18-12-8-7-11-17(18)13-14-19(24)23(2)3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H2,21,22,25)
• InChIKey: JPLCCWNRCWZCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[2-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• Synonyms: 3-[2-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242759
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0270457
• LogD (pH = 7.4): 3.0270452
• Log P: 3.0270457
• Molar Refractivity: 102.9554 cm^3
• Polarizability: 38.677048 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.19
• LOG S: -4.43
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6