4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 319384
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ncccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C26H31N5O3/c1-3-22-25(19(2)34-28-22)26(32)31-14-15-33-23-8-7-20(16-21(23)18-31)17-29-10-12-30(13-11-29)24-6-4-5-9-27-24/h4-9,16H,3,10-15,17-18H2,1-2H3
• InChIKey: GRKKVLZFXZXIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1033329
• LogD (pH = 7.4): 2.838802
• Log P: 3.1189497
• Molar Refractivity: 133.0946 cm^3
• Polarizability: 49.425655 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.59
• LOG S: -4.0
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 4