methyl 1-({4-[4-(2-methylpropyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase ID: 323147
• Molecular Formular: C28H36N2O4
• Molecular Mass: 464.59644
• Monoisotopic Mass: 464.26750764
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C28H36N2O4/c1-20(2)16-21-4-7-23(8-5-21)27(31)30-14-15-34-26-9-6-22(17-25(26)19-30)18-29-12-10-24(11-13-29)28(32)33-3/h4-9,17,20,24H,10-16,18-19H2,1-3H3
• InChIKey: QXAZPTHGHDXWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[4-(2-methylpropyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[4-(2-methylpropyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{[4-(4-isobutylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2301521
• LogD (pH = 7.4): 3.9631226
• Log P: 4.5164943
• Molar Refractivity: 134.5221 cm^3
• Polarizability: 51.800995 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.64
• LOG S: -5.19
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5