N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 768797
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: n1[nH]c(cc1CNC(=O)CCN1OCCCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H22N4O3/c1-19-10-12-8-11(15-16-12)9-14-13(18)4-6-17-5-2-3-7-20-17/h8H,2-7,9-10H2,1H3,(H,14,18)(H,15,16)
• InChIKey: KGDJCEYQGYSGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7540421
• LogD (pH = 7.4): -0.75335836
• Log P: -0.75333166
• Molar Refractivity: 75.2066 cm^3
• Polarizability: 28.982853 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -2.55
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7