N-(4-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase ID: 781638
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)COc2ccc(NC(=O)CC)cc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H26N2O4/c1-2-18(22)20-14-7-9-15(10-8-14)25-13-19(23)21-11-12-24-17-6-4-3-5-16(17)21/h7-10,16-17H,2-6,11-13H2,1H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: SKKQBJZCHHLZCF-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC Traditional name: N-(4-{2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-oxoethoxy}phenyl)propanamide
• Synonyms: N-(4-{2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-yl]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.068182
• LogD (pH = 7.4): 2.068182
• Log P: 2.068182
• Molar Refractivity: 94.8692 cm^3
• Polarizability: 36.60436 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.48
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5