1-(2-{6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepane-1-carbonyl}phenyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 394762
• Molecular Formular: C26H29FN4O5
• Molecular Mass: 496.5306632
• Monoisotopic Mass: 496.21219827
• SMILES: C1(=O)N(c2c(C(=O)N3CC(=O)N(CC(C3)OCc3ccc(F)cc3)C(C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CC(OCc2ccc(cc2)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C26H29FN4O5/c1-17(2)31-14-20(36-16-18-7-9-19(27)10-8-18)13-29(15-24(31)33)25(34)21-5-3-4-6-22(21)30-12-11-23(32)28-26(30)35/h3-10,17,20H,11-16H2,1-2H3,(H,28,32,35)
• InChIKey: SQPVLQUZRNTUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepane-1-carbonyl}phenyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-(2-{6-[(4-fluorophenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepane-1-carbonyl}phenyl)-1,3-diazinane-2,4-dione
• Synonyms: 1-[2-({6-[(4-fluorobenzyl)oxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}carbonyl)phenyl]dihydro-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5666356
• LogD (pH = 7.4): 1.5665556
• Log P: 1.5666367
• Molar Refractivity: 129.7329 cm^3
• Polarizability: 49.300247 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -4.14
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 5