3-(2H-1,3-benzodioxol-5-ylformamido)-N-(2,5-dimethylphenyl)propanamide

• ChemBase ID: 373172
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(NC(=O)CCNC(=O)c2cc3c(OCO3)cc2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O4/c1-12-3-4-13(2)15(9-12)21-18(22)7-8-20-19(23)14-5-6-16-17(10-14)25-11-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: YJKCEHXHGBQDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylformamido)-N-(2,5-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylformamido)-N-(2,5-dimethylphenyl)propanamide
• Synonyms: N-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.8469362
• LogD (pH = 7.4): 2.8469362
• Log P: 2.8469365
• Molar Refractivity: 94.9437 cm^3
• Polarizability: 35.48638 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.13103
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.37
• LOG S: -3.71
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2