benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]-1,4-diazepane-1-carboxylate

• ChemBase ID: 136395
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: CCOC(=O)CC1(COC1)N1CCCN(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1(COC1)N1CCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H28N2O5/c1-2-26-18(23)13-20(15-25-16-20)22-10-6-9-21(11-12-22)19(24)27-14-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: YCGLFHPWQBYHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]-1,4-diazepane-1-carboxylate
• Synonyms: Benzyl 4-[3-(2-ethoxy-2-oxoethyl)-3-oxetanyl]-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD14586442
• PubChem SID: 162230665
• PubChem CID: 71309777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0532585
• LogD (pH = 7.4): 1.634752
• Log P: 1.6506407
• Molar Refractivity: 100.347 cm^3
• Polarizability: 39.561295 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C20H28N2O5

DETAILS

Sigma Aldrich - L500453

Other Notes
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