N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]hex-5-enamide

• ChemBase ID: 477599
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCCC=C)cc1)OC)C(C)(C)C
• Canonical SMILES: C=CCCCC(=O)Nc1ccc(c(c1)OC)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-6-7-8-9-16(21)19-13-10-11-14(15(12-13)23-5)20-17(22)18(2,3)4/h6,10-12H,1,7-9H2,2-5H3,(H,19,21)(H,20,22)
• InChIKey: WKQIZIANXSSYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]hex-5-enamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]hex-5-enamide
• Synonyms: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}hex-5-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8207855
• LogD (pH = 7.4): 3.820781
• Log P: 3.8207855
• Molar Refractivity: 94.4236 cm^3
• Polarizability: 35.253494 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.73
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8