3-(1,4-dioxan-2-yl)propanamide

• ChemBase ID: 182375
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(N)CCC1OCCOC1
• Canonical SMILES: NC(=O)CCC1COCCO1
• InChI: InChI=1S/C7H13NO3/c8-7(9)2-1-6-5-10-3-4-11-6/h6H,1-5H2,(H2,8,9)
• InChIKey: ZJARKWCZWLXHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxan-2-yl)propanamide
• IUPAC Traditional name: 3-(1,4-dioxan-2-yl)propanamide

Database IDs

• PubChem SID: 164238285
• PubChem CID: 4997483

CALCULATED PROPERTIES

• Acid pKa: 16.251545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8374696
• LogD (pH = 7.4): -0.83746934
• Log P: -0.83746934
• Molar Refractivity: 39.1184 cm^3
• Polarizability: 15.55926 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds