N-{4-[2-(2H-1,3-benzodioxol-5-yloxy)propanamido]-2-methylphenyl}pentanamide

• ChemBase ID: 773261
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCCC)cc1)C)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H26N2O5/c1-4-5-6-21(25)24-18-9-7-16(11-14(18)2)23-22(26)15(3)29-17-8-10-19-20(12-17)28-13-27-19/h7-12,15H,4-6,13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: PNCSGIQGIHFRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2H-1,3-benzodioxol-5-yloxy)propanamido]-2-methylphenyl}pentanamide
• IUPAC Traditional name: N-{4-[2-(2H-1,3-benzodioxol-5-yloxy)propanamido]-2-methylphenyl}pentanamide
• Synonyms: N-(4-{[2-(1,3-benzodioxol-5-yloxy)propanoyl]amino}-2-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.831649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2606626
• LogD (pH = 7.4): 4.2606606
• Log P: 4.2606626
• Molar Refractivity: 110.877 cm^3
• Polarizability: 41.96941 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -4.73
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8