3-{2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 314613
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C24H28N4O5/c1-17(2)11-26-12-19(32-16-18-7-5-6-10-25-18)13-27(14-22(26)29)23(30)15-28-20-8-3-4-9-21(20)33-24(28)31/h3-10,17,19H,11-16H2,1-2H3
• InChIKey: FJZYIJULRPATHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-isobutyl-3-oxo-6-(2-pyridinylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076815
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0981818
• LogD (pH = 7.4): 1.1062173
• Log P: 1.1063207
• Molar Refractivity: 119.2029 cm^3
• Polarizability: 46.52512 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -2.09
• Polar Surface Area: 97.88 Å^2
• Rotatable Bonds: 6