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

• ChemBase ID: 386984
• Molecular Formular: C28H36N2O4
• Molecular Mass: 464.59644
• Monoisotopic Mass: 464.26750764
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H36N2O4/c1-20-14-21(2)16-22(15-20)5-7-27(31)30-12-13-34-26-6-4-23(17-25(26)19-30)18-29-10-8-24(9-11-29)28(32)33-3/h4,6,14-17,24H,5,7-13,18-19H2,1-3H3
• InChIKey: HRFFJDSYYYMCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[3-(3,5-dimethylphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[3-(3,5-dimethylphenyl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-({4-[3-(3,5-dimethylphenyl)propanoyl]-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): 1.9921315
• LogD (pH = 7.4): 3.7251065
• Log P: 4.2784934
• Molar Refractivity: 134.4651 cm^3
• Polarizability: 51.942947 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: 3.55
• LOG S: -5.2
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6