3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 105321
• Molecular Formular: C31H44N2O10
• Molecular Mass: 604.68846
• Monoisotopic Mass: 604.29959562
• SMILES: COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
• InChIKey: QVZCXCJXTMIDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate
• Synonyms: DILAZEP

Database IDs

• CAS Number: 35898-87-4
• PubChem SID: 162092496
• PubChem CID: 3074

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -0.79583925
• LogD (pH = 7.4): 0.7523751
• Log P: 2.8815362
• Molar Refractivity: 161.6422 cm^3
• Polarizability: 62.838806 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DI0879266

DETAILS

MP Biomedicals - 02159774

Inhibits adenosine uptake and platelet aggregation; Coronary vasodilator.