N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(propan-2-yloxy)propanamide

• ChemBase ID: 702960
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N(C(=O)C(OC(C)C)C)(C1CC1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)C(OC(C)C)C)C1CC1
• InChI: InChI=1S/C17H25NO4/c1-11(2)22-12(3)17(20)18(14-6-7-14)10-13-5-8-15(19)16(9-13)21-4/h5,8-9,11-12,14,19H,6-7,10H2,1-4H3
• InChIKey: LDABWMIVTWKEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(propan-2-yloxy)propanamide
• IUPAC Traditional name: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-isopropoxypropanamide
• Synonyms: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-2-isopropoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.928441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3138745
• LogD (pH = 7.4): 2.3126147
• Log P: 2.3138905
• Molar Refractivity: 84.6419 cm^3
• Polarizability: 33.045143 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.68
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7