N-[2-(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 421787
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [nH]1c(=O)cc(nc1CC)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1nc(CCNC(=O)CN2CCOc3c(C2)cccc3)cc(=O)[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-2-17-21-15(11-18(24)22-17)7-8-20-19(25)13-23-9-10-26-16-6-4-3-5-14(16)12-23/h3-6,11H,2,7-10,12-13H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: YREITBSPOCBBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.259514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5603831
• LogD (pH = 7.4): 0.35709178
• Log P: 0.40531456
• Molar Refractivity: 99.8419 cm^3
• Polarizability: 37.924248 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.42
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6