3-(1,2-oxazinan-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase ID: 838602
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: c1(ncn[nH]1)C(NC(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCN1CCCCO1
• InChI: InChI=1S/C11H19N5O2/c1-9(11-12-8-13-15-11)14-10(17)4-6-16-5-2-3-7-18-16/h8-9H,2-7H2,1H3,(H,14,17)(H,12,13,15)
• InChIKey: BNQWOAGTBBLGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67658895
• LogD (pH = 7.4): -0.7343197
• Log P: -0.67517036
• Molar Refractivity: 67.2792 cm^3
• Polarizability: 25.582382 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.34
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5