3-cyclopropaneamido-N-[2-(3,4-dimethylphenoxy)ethyl]-4-methylbenzamide

• ChemBase ID: 402916
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(Nc1cc(C(=O)NCCOc2cc(c(cc2)C)C)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-14-5-9-19(12-16(14)3)27-11-10-23-21(25)18-6-4-15(2)20(13-18)24-22(26)17-7-8-17/h4-6,9,12-13,17H,7-8,10-11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: NFDJORLXQACOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-N-[2-(3,4-dimethylphenoxy)ethyl]-4-methylbenzamide
• IUPAC Traditional name: 3-cyclopropaneamido-N-[2-(3,4-dimethylphenoxy)ethyl]-4-methylbenzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-N-[2-(3,4-dimethylphenoxy)ethyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.7623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2493825
• LogD (pH = 7.4): 4.2493825
• Log P: 4.2493825
• Molar Refractivity: 107.9711 cm^3
• Polarizability: 40.23986 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -4.71