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

• ChemBase ID: 321861
• Molecular Formular: C27H31FN4O5
• Molecular Mass: 510.5572432
• Monoisotopic Mass: 510.22784833
• SMILES: C1(=O)N(c2c(C(=O)N3CC(=O)N(CC(C3)OCc3cc(F)ccc3)CC(C)C)cccc2)CCC(=O)N1
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C27H31FN4O5/c1-18(2)13-30-14-21(37-17-19-6-5-7-20(28)12-19)15-31(16-25(30)34)26(35)22-8-3-4-9-23(22)32-11-10-24(33)29-27(32)36/h3-9,12,18,21H,10-11,13-17H2,1-2H3,(H,29,33,36)
• InChIKey: YIYUSCHJZZXMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}phenyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-(2-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl}phenyl)-1,3-diazinane-2,4-dione
• Synonyms: 1-[2-({6-[(3-fluorobenzyl)oxy]-4-isobutyl-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): 2.037556
• LogD (pH = 7.4): 2.0374758
• Log P: 2.037557
• Molar Refractivity: 134.3097 cm^3
• Polarizability: 51.130325 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -4.24
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6