ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxylate

• ChemBase ID: 557670
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)OCC)CCC(NC(=O)C2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O4/c1-2-24-19(23)21-10-7-16(8-11-21)20-18(22)15-9-12-25-17-6-4-3-5-14(17)13-15/h3-6,15-16H,2,7-13H2,1H3,(H,20,22)
• InChIKey: GRHNHCFFWWOELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.453592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6138775
• LogD (pH = 7.4): 1.6138779
• Log P: 1.6138779
• Molar Refractivity: 94.0861 cm^3
• Polarizability: 36.615887 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.4
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4