N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 456483
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: C(=O)(NC(C(O)(CC=C)CC=C)C)CCN1OCCCC1
• Canonical SMILES: C=CCC(C(NC(=O)CCN1CCCCO1)C)(CC=C)O
• InChI: InChI=1S/C16H28N2O3/c1-4-9-16(20,10-5-2)14(3)17-15(19)8-12-18-11-6-7-13-21-18/h4-5,14,20H,1-2,6-13H2,3H3,(H,17,19)
• InChIKey: FPRYLKQUTPPHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0899856
• LogD (pH = 7.4): 1.0905845
• Log P: 1.0905923
• Molar Refractivity: 84.0905 cm^3
• Polarizability: 33.033997 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.08
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9