benzyl N-{[(2-oxoazepan-3-yl)carbamoyl]methyl}carbamate

• ChemBase ID: 190048
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C1(=O)C(NC(=O)CNC(=O)OCc2ccccc2)CCCCN1
• Canonical SMILES: O=C(NC1CCCCNC1=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H21N3O4/c20-14(19-13-8-4-5-9-17-15(13)21)10-18-16(22)23-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: RCICHKSHQWTLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{[(2-oxoazepan-3-yl)carbamoyl]methyl}carbamate
• IUPAC Traditional name: benzyl N-{[(2-oxoazepan-3-yl)carbamoyl]methyl}carbamate

Database IDs

• PubChem SID: 164245958
• PubChem CID: 5149993

CALCULATED PROPERTIES

• Acid pKa: 12.362277
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.38890788
• LogD (pH = 7.4): 0.38890374
• Log P: 0.38890794
• Molar Refractivity: 83.0931 cm^3
• Polarizability: 32.383083 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds