1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 532146
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c1(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(CC2)OCc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C29H35N3O4/c1-21-27(22(2)36-30-21)17-29(33)32-14-15-34-28-9-8-24(16-25(28)19-32)18-31-12-10-26(11-13-31)35-20-23-6-4-3-5-7-23/h3-9,16,26H,10-15,17-20H2,1-2H3
• InChIKey: GLZJHBBZEPFPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.1356883
• LogD (pH = 7.4): 1.8947477
• Log P: 2.9692135
• Molar Refractivity: 140.902 cm^3
• Polarizability: 53.754807 Å^3
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 4.12
• LOG S: -4.4
• Polar Surface Area: 68.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0