N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(2-fluorophenyl)formamido]-N-(1-methoxypropan-2-yl)propanamide

• ChemBase ID: 595073
• Molecular Formular: C22H25FN2O5
• Molecular Mass: 416.4427032
• Monoisotopic Mass: 416.17475013
• SMILES: c1(C(=O)NCCC(=O)N(Cc2cc3c(OCO3)cc2)C(COC)C)c(F)cccc1
• Canonical SMILES: COCC(N(C(=O)CCNC(=O)c1ccccc1F)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H25FN2O5/c1-15(13-28-2)25(12-16-7-8-19-20(11-16)30-14-29-19)21(26)9-10-24-22(27)17-5-3-4-6-18(17)23/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,24,27)
• InChIKey: WLQRSQLCRPVPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(2-fluorophenyl)formamido]-N-(1-methoxypropan-2-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(2-fluorophenyl)formamido]-N-(1-methoxypropan-2-yl)propanamide
• Synonyms: N-{3-[(1,3-benzodioxol-5-ylmethyl)(2-methoxy-1-methylethyl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Log P: 2.2629757
• Molar Refractivity: 108.4909 cm^3
• Polarizability: 41.583866 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.259924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2629757
• LogD (pH = 7.4): 2.2629752

供应商提供(Chembridge)

• Log P: 2.56
• LOG S: -4.42
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1