3-(1,4-dioxan-2-ylformamido)-N-(3-methylphenyl)propanamide

• ChemBase ID: 447241
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: C(=O)(C1OCCOC1)NCCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCNC(=O)C1COCCO1
• InChI: InChI=1S/C15H20N2O4/c1-11-3-2-4-12(9-11)17-14(18)5-6-16-15(19)13-10-20-7-8-21-13/h2-4,9,13H,5-8,10H2,1H3,(H,16,19)(H,17,18)
• InChIKey: NGVABHLOJWVICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxan-2-ylformamido)-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1,4-dioxan-2-ylformamido)-N-(3-methylphenyl)propanamide
• Synonyms: N-{3-[(3-methylphenyl)amino]-3-oxopropyl}-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6754414
• LogD (pH = 7.4): 0.67544127
• Log P: 0.6754414
• Molar Refractivity: 78.7383 cm^3
• Polarizability: 29.927582 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -2.91
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5