3-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 352821
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c1(c(onc1C)C)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C27H33N5O3/c1-20-24(21(2)35-29-20)7-9-27(33)32-15-16-34-25-8-6-22(17-23(25)19-32)18-30-11-13-31(14-12-30)26-5-3-4-10-28-26/h3-6,8,10,17H,7,9,11-16,18-19H2,1-2H3
• InChIKey: AXZQQFRGCYXPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): 0.82746446
• LogD (pH = 7.4): 2.5629902
• Log P: 2.8431478
• Molar Refractivity: 137.1201 cm^3
• Polarizability: 51.471954 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.08
• LOG S: -4.24
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6