7-(cyclohex-1-en-1-yl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 326508
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2cc(C3=CCCCC3)ccc2OCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCOc2c(C1)cc(cc2)C1=CCCCC1
• InChI: InChI=1S/C23H23N3O2/c27-23(20-16-25-11-5-4-8-22(25)24-20)26-12-13-28-21-10-9-18(14-19(21)15-26)17-6-2-1-3-7-17/h4-6,8-11,14,16H,1-3,7,12-13,15H2
• InChIKey: JTTMWWVLVQXJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclohex-1-en-1-yl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(cyclohex-1-en-1-yl)-4-{imidazo[1,2-a]pyridine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-cyclohexen-1-yl)-4-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.682335
• LogD (pH = 7.4): 3.6867554
• Log P: 3.6868122
• Molar Refractivity: 110.5846 cm^3
• Polarizability: 41.33907 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.53
• LOG S: -5.54
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2