1-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 688238
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H22N2O4/c1-21-14-7-4-8-17(16(14)20)11-15(19)18-9-10-22-13-6-3-2-5-12(13)18/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3/t12-,13-/m1/s1
• InChIKey: PZNRHJBIDROSQC-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• Synonyms: 3-methoxy-1-{2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209393
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4209023
• LogD (pH = 7.4): 0.4209023
• Log P: 0.4209023
• Molar Refractivity: 82.5187 cm^3
• Polarizability: 31.378376 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -2.4
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3