3-(2-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 333290
• Molecular Formular: C26H30FN3O4
• Molecular Mass: 467.5325032
• Monoisotopic Mass: 467.22203468
• SMILES: N1(C(=O)CC2NC(=O)c3c2cccc3)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C26H30FN3O4/c1-17(2)12-29-13-20(34-16-18-6-5-7-19(27)10-18)14-30(15-25(29)32)24(31)11-23-21-8-3-4-9-22(21)26(33)28-23/h3-10,17,20,23H,11-16H2,1-2H3,(H,28,33)
• InChIKey: KINKMHJDOSMGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-{6-[(3-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-{6-[(3-fluorobenzyl)oxy]-4-isobutyl-3-oxo-1,4-diazepan-1-yl}-2-oxoethyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2850997
• LogD (pH = 7.4): 2.2850997
• Log P: 2.2850997
• Molar Refractivity: 125.6756 cm^3
• Polarizability: 48.03807 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -4.18
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6