benzyl 4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,4-diazepane-1-carboxylate

• ChemBase ID: 688643
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(=O)n(CC(=O)N2CCN(C(=O)OCc3ccccc3)CCC2)cccn1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)Cn1cccnc1=O)OCc1ccccc1
• InChI: InChI=1S/C19H22N4O4/c24-17(14-23-9-4-8-20-18(23)25)21-10-5-11-22(13-12-21)19(26)27-15-16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2
• InChIKey: BYULKDPNQOLIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: benzyl 4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepane-1-carboxylate
• Synonyms: benzyl 4-[(2-oxopyrimidin-1(2H)-yl)acetyl]-1,4-diazepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.224415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17340027
• LogD (pH = 7.4): 0.17340036
• Log P: 0.17340036
• Molar Refractivity: 99.0986 cm^3
• Polarizability: 37.661476 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.81
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5