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

• ChemBase ID: 328012
• Molecular Formular: C28H34N2O6
• Molecular Mass: 494.57936
• Monoisotopic Mass: 494.24168682
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H34N2O6/c1-34-24-6-4-21(5-7-24)25(31)8-10-27(32)30-15-16-36-26-9-3-20(17-23(26)19-30)18-29-13-11-22(12-14-29)28(33)35-2/h3-7,9,17,22H,8,10-16,18-19H2,1-2H3
• InChIKey: BMONTYKLXCDBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123379
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.10781071
• LogD (pH = 7.4): 1.8407857
• Log P: 2.3941727
• Molar Refractivity: 136.2334 cm^3
• Polarizability: 52.83935 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.79
• LOG S: -3.18
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 7