1-butoxy-3-{3-[3-butoxy-2-(carbamoyloxy)propyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl}propan-2-yl carbamate

• ChemBase ID: 127015
• Molecular Formular: C28H42N4O9
• Molecular Mass: 578.65448
• Monoisotopic Mass: 578.29517894
• SMILES: O=C1N(C(=O)N(C(=O)C1(c1ccccc1)CC)CC(OC(=O)N)COCCCC)CC(OC(=O)N)COCCCC
• Canonical SMILES: CCCCOCC(CN1C(=O)N(CC(OC(=O)N)COCCCC)C(=O)C(C1=O)(CC)c1ccccc1)OC(=O)N
• InChI: InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
• InChIKey: GJJRIOLBUILIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-3-{3-[3-butoxy-2-(carbamoyloxy)propyl]-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl}propan-2-yl carbamate
• IUPAC Traditional name: difebarbamate
• Synonyms: Difebarbamate

Database IDs

• CAS Number: 15687-09-9
• PubChem SID: 162221338
• PubChem CID: 71880
• Chemspider ID: 64896
• Unique Ingredient Identifier: 7EE4K616KK
• Wikipedia Title: Difebarbamate

CALCULATED PROPERTIES

• Acid pKa: 14.8106165
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.362019
• LogD (pH = 7.4): 3.362019
• Log P: 3.362019
• Molar Refractivity: 146.9553 cm^3
• Polarizability: 57.940834 Å^3
• Polar Surface Area: 180.79 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral